2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride

C114H145Br2ClN11O16Si2+ — CID 176525172

IUPAC2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride
SMILESCC.CC(=O)C1=CC(Br)=C[CH+]C1=O.CC1(C)CC(C2CC(=O)c3cc(Br)ccc3O2)CCO1.CNO.COC1CCOC(C)(C)C1.C[Si](C)(C)N=C=N[Si](C)(C)C.Cl.[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC(C2CCOC(C)(C)C2)O3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC(C2CCOC(C)(C)C2)O3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(C4CCOC(C)(C)C4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H28N4O3.C24H23N3O2.C23H23NO3.C16H19BrO3.C8H6BrO2.C8H16O2.C7H18N2Si2.C2H6.CH5NO.ClH/c1-24(2)14-18(10-11-30-24)22-15-25(28-23(26)29(4)32-25)20-13-17(8-9-21(20)31-22)16-6-5-7-19(12-16)27-3;1-24(2)14-18(9-10-28-24)23-13-21(27-15-25)20-12-17(7-8-22(20)29-23)16-5-4-6-19(11-16)26-3;1-23(2)14-17(9-10-26-23)22-13-20(25)19-12-16(7-8-21(19)27-22)15-5-4-6-18(11-15)24-3;1-16(2)9-10(5-6-19-16)15-8-13(18)12-7-11(17)3-4-14(12)20-15;1-5(10)7-4-6(9)2-3-8(7)11;1-8(2)6-7(9-3)4-5-10-8;1-10(2,3)8-7-9-11(4,5)6;1-2;1-2-3;/h5-9,12-13,18,22H,10-11,14-15H2,1-2,4H3,(H2,26,28);4-8,11-12,18,23H,9-10,13-14H2,1-2H3;4-8,11-12,17,22H,9-10,13-14H2,1-2H3;3-4,7,10,15H,5-6,8-9H2,1-2H3;2-4H,1H3;7H,4-6H2,1-3H3;1-6H3;1-2H3;2-3H,1H3;1H/q;;;;+1;;;;;/b;27-21+;;;;;;;;
InChIKeyPQHHSFHWHCOJAG-PIYUWMLRSA-N
MW2176.91 g/mol
LogP26.60
Rot. Bonds11

About 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride

2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride (PubChem CID 176525172) has the molecular formula C114H145Br2ClN11O16Si2+ and a molecular weight of 2176.91 g/mol. Its IUPAC name is 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride.

Molecular Properties

Compound Name2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride
PubChem CID176525172
Molecular FormulaC114H145Br2ClN11O16Si2+
Molecular Weight2176.91 g/mol
Exact Mass2172.85
IUPAC Name2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride
SMILESCC.CC(=O)C1=CC(Br)=C[CH+]C1=O.CC1(C)CC(C2CC(=O)c3cc(Br)ccc3O2)CCO1.CNO.COC1CCOC(C)(C)C1.C[Si](C)(C)N=C=N[Si](C)(C)C.Cl.[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC(C2CCOC(C)(C)C2)O3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC(C2CCOC(C)(C)C2)O3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(C4CCOC(C)(C)C4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H28N4O3.C24H23N3O2.C23H23NO3.C16H19BrO3.C8H6BrO2.C8H16O2.C7H18N2Si2.C2H6.CH5NO.ClH/c1-24(2)14-18(10-11-30-24)22-15-25(28-23(26)29(4)32-25)20-13-17(8-9-21(20)31-22)16-6-5-7-19(12-16)27-3;1-24(2)14-18(9-10-28-24)23-13-21(27-15-25)20-12-17(7-8-22(20)29-23)16-5-4-6-19(11-16)26-3;1-23(2)14-17(9-10-26-23)22-13-20(25)19-12-16(7-8-21(19)27-22)15-5-4-6-18(11-15)24-3;1-16(2)9-10(5-6-19-16)15-8-13(18)12-7-11(17)3-4-14(12)20-15;1-5(10)7-4-6(9)2-3-8(7)11;1-8(2)6-7(9-3)4-5-10-8;1-10(2,3)8-7-9-11(4,5)6;1-2;1-2-3;/h5-9,12-13,18,22H,10-11,14-15H2,1-2,4H3,(H2,26,28);4-8,11-12,18,23H,9-10,13-14H2,1-2H3;4-8,11-12,17,22H,9-10,13-14H2,1-2H3;3-4,7,10,15H,5-6,8-9H2,1-2H3;2-4H,1H3;7H,4-6H2,1-3H3;1-6H3;1-2H3;2-3H,1H3;1H/q;;;;+1;;;;;/b;27-21+;;;;;;;;
InChIKeyPQHHSFHWHCOJAG-PIYUWMLRSA-N
XLogP26.60
TPSA317.64 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002176.91
LogP ≤ 526.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride?
The IUPAC name of 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride (CID 176525172) is 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride.
What is the SMILES notation for 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride?
The canonical SMILES for 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride is CC.CC(=O)C1=CC(Br)=C[CH+]C1=O.CC1(C)CC(C2CC(=O)c3cc(Br)ccc3O2)CCO1.CNO.COC1CCOC(C)(C)C1.C[Si](C)(C)N=C=N[Si](C)(C)C.Cl.[C-]#[N+]c1cccc(-c2ccc3c(c2)/C(=N/C#N)CC(C2CCOC(C)(C)C2)O3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC(C2CCOC(C)(C)C2)O3)c1.[C-]#[N+]c1cccc(-c2ccc3c(c2)C2(CC(C4CCOC(C)(C)C4)O3)N=C(N)N(C)O2)c1.
What is the InChIKey of 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride?
The InChIKey is PQHHSFHWHCOJAG-PIYUWMLRSA-N. The full InChI is InChI=1S/C25H28N4O3.C24H23N3O2.C23H23NO3.C16H19BrO3.C8H6BrO2.C8H16O2.C7H18N2Si2.C2H6.CH5NO.ClH/c1-24(2)14-18(10-11-30-24)22-15-25(28-23(26)29(4)32-25)20-13-17(8-9-21(20)31-22)16-6-5-7-19(12-16)27-3;1-24(2)14-18(9-10-28-24)23-13-21(27-15-25)20-12-17(7-8-22(20)29-23)16-5-4-6-19(11-16)26-3;1-23(2)14-17(9-10-26-23)22-13-20(25)19-12-16(7-8-21(19)27-22)15-5-4-6-18(11-15)24-3;1-16(2)9-10(5-6-19-16)15-8-13(18)12-7-11(17)3-4-14(12)20-15;1-5(10)7-4-6(9)2-3-8(7)11;1-8(2)6-7(9-3)4-5-10-8;1-10(2,3)8-7-9-11(4,5)6;1-2;1-2-3;/h5-9,12-13,18,22H,10-11,14-15H2,1-2,4H3,(H2,26,28);4-8,11-12,18,23H,9-10,13-14H2,1-2H3;4-8,11-12,17,22H,9-10,13-14H2,1-2H3;3-4,7,10,15H,5-6,8-9H2,1-2H3;2-4H,1H3;7H,4-6H2,1-3H3;1-6H3;1-2H3;2-3H,1H3;1H/q;;;;+1;;;;;/b;27-21+;;;;;;;;.
What are the key properties of 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride?
2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride has a molecular weight of 2176.91 g/mol, XLogP of 26.60, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-bromocyclohexa-2,4-dien-1-one;N,N'-bis(trimethylsilyl)methanediimine;6-bromo-2-(2,2-dimethyloxan-4-yl)-2,3-dihydrochromen-4-one;2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-one;[2-(2,2-dimethyloxan-4-yl)-6-(3-isocyanophenyl)-2,3-dihydrochromen-4-ylidene]cyanamide;2'-(2,2-dimethyloxan-4-yl)-6'-(3-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;ethane;4-methoxy-2,2-dimethyloxane;N-methylhydroxylamine;hydrochloride is sourced from PubChem (CID 176525172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).