3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride

C82H88Br3ClN12O8Si2 — CID 158163076

IUPAC3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
SMILESCC.CN1OC2(CC(c3ccccc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CN1OC2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CNO.C[Si](C)(C)N=C=N[Si](C)(C)C.Cl.N#C/N=C1\CC(c2ccccc2)Oc2ccc(Br)cc21.O=C1CC(c2ccccc2)Oc2ccc(Br)cc21
InChIInChI=1S/C24H20N4O2.C17H16BrN3O2.C16H11BrN2O.C15H11BrO2.C7H18N2Si2.C2H6.CH5NO.ClH/c1-28-23(26)27-24(30-28)14-22(17-7-3-2-4-8-17)29-21-11-10-19(13-20(21)24)18-9-5-6-16(12-18)15-25;1-21-16(19)20-17(23-21)10-15(11-5-3-2-4-6-11)22-14-8-7-12(18)9-13(14)17;17-12-6-7-15-13(8-12)14(19-10-18)9-16(20-15)11-4-2-1-3-5-11;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10;1-10(2,3)8-7-9-11(4,5)6;1-2;1-2-3;/h2-13,22H,14H2,1H3,(H2,26,27);2-9,15H,10H2,1H3,(H2,19,20);1-8,16H,9H2;1-8,15H,9H2;1-6H3;1-2H3;2-3H,1H3;1H/b;;19-14+;;;;;
InChIKeyGYJADHVUPBLDAX-BOZORVMGSA-N
MW1701.02 g/mol
LogP19.68
Rot. Bonds7

About 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride

3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride (PubChem CID 158163076) has the molecular formula C82H88Br3ClN12O8Si2 and a molecular weight of 1701.02 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride.

Molecular Properties

Compound Name3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
PubChem CID158163076
Molecular FormulaC82H88Br3ClN12O8Si2
Molecular Weight1701.02 g/mol
Exact Mass1696.36
IUPAC Name3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride
SMILESCC.CN1OC2(CC(c3ccccc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CN1OC2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CNO.C[Si](C)(C)N=C=N[Si](C)(C)C.Cl.N#C/N=C1\CC(c2ccccc2)Oc2ccc(Br)cc21.O=C1CC(c2ccccc2)Oc2ccc(Br)cc21
InChIInChI=1S/C24H20N4O2.C17H16BrN3O2.C16H11BrN2O.C15H11BrO2.C7H18N2Si2.C2H6.CH5NO.ClH/c1-28-23(26)27-24(30-28)14-22(17-7-3-2-4-8-17)29-21-11-10-19(13-20(21)24)18-9-5-6-16(12-18)15-25;1-21-16(19)20-17(23-21)10-15(11-5-3-2-4-6-11)22-14-8-7-12(18)9-13(14)17;17-12-6-7-15-13(8-12)14(19-10-18)9-16(20-15)11-4-2-1-3-5-11;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10;1-10(2,3)8-7-9-11(4,5)6;1-2;1-2-3;/h2-13,22H,14H2,1H3,(H2,26,27);2-9,15H,10H2,1H3,(H2,19,20);1-8,16H,9H2;1-8,15H,9H2;1-6H3;1-2H3;2-3H,1H3;1H/b;;19-14+;;;;;
InChIKeyGYJADHVUPBLDAX-BOZORVMGSA-N
XLogP19.68
TPSA272.61 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001701.02
LogP ≤ 519.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride with MolForge

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Related Compounds

6'-bromo-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-pyridin-3-yl-2,3-dihydrochromen-4-one;(6-bromo-2-pyridin-3-yl-2,3-dihydrochromen-4-ylidene)cyanamide;N-methylhydroxylamine;N-trimethylsilylethenimine;hydrochloride
CID 159054658
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
3-(3-amino-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550
CID 158733078
CID 158733078
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
CID 161314465
CID 161314465
3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424799
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
CID 58424260
CID 58424260
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
CID 159883497
CID 159304384
CID 159304384
3-[(2'R)-3-amino-2-methyl-2'-(2-oxabicyclo[2.2.2]octan-4-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424350

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride?
The IUPAC name of 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride (CID 158163076) is 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride.
What is the SMILES notation for 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride?
The canonical SMILES for 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride is CC.CN1OC2(CC(c3ccccc3)Oc3ccc(-c4cccc(C#N)c4)cc32)N=C1N.CN1OC2(CC(c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CNO.C[Si](C)(C)N=C=N[Si](C)(C)C.Cl.N#C/N=C1\CC(c2ccccc2)Oc2ccc(Br)cc21.O=C1CC(c2ccccc2)Oc2ccc(Br)cc21.
What is the InChIKey of 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride?
The InChIKey is GYJADHVUPBLDAX-BOZORVMGSA-N. The full InChI is InChI=1S/C24H20N4O2.C17H16BrN3O2.C16H11BrN2O.C15H11BrO2.C7H18N2Si2.C2H6.CH5NO.ClH/c1-28-23(26)27-24(30-28)14-22(17-7-3-2-4-8-17)29-21-11-10-19(13-20(21)24)18-9-5-6-16(12-18)15-25;1-21-16(19)20-17(23-21)10-15(11-5-3-2-4-6-11)22-14-8-7-12(18)9-13(14)17;17-12-6-7-15-13(8-12)14(19-10-18)9-16(20-15)11-4-2-1-3-5-11;16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10;1-10(2,3)8-7-9-11(4,5)6;1-2;1-2-3;/h2-13,22H,14H2,1H3,(H2,26,27);2-9,15H,10H2,1H3,(H2,19,20);1-8,16H,9H2;1-8,15H,9H2;1-6H3;1-2H3;2-3H,1H3;1H/b;;19-14+;;;;;.
What are the key properties of 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride?
3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride has a molecular weight of 1701.02 g/mol, XLogP of 19.68, 7 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile;N,N'-bis(trimethylsilyl)methanediimine;6'-bromo-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6-bromo-2-phenyl-2,3-dihydrochromen-4-one;(6-bromo-2-phenyl-2,3-dihydrochromen-4-ylidene)cyanamide;ethane;N-methylhydroxylamine;hydrochloride is sourced from PubChem (CID 158163076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).