3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide

C74H80BrN15O13S — CID 158645425

IUPAC3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide
SMILESCOC(=O)C(C)c1nn(C)c2ccccc12.COC(=O)Cc1[nH]nc2ccccc12.COC(=O)Cc1nn(C)c2ccccc12.Cn1nc(C2(C)CCC(=O)NC2=O)c2ccccc21.N#CCCBr.O=C(O)Cc1[nH]nc2ccccc12.O=S.[C-]#[N+]CCC(C)(C(=O)OC)c1nn(C)c2ccccc12
InChIInChI=1S/C15H17N3O2.C14H15N3O2.C12H14N2O2.C11H12N2O2.C10H10N2O2.C9H8N2O2.C3H4BrN.OS/c1-15(9-10-16-2,14(19)20-4)13-11-7-5-6-8-12(11)18(3)17-13;1-14(8-7-11(18)15-13(14)19)12-9-5-3-4-6-10(9)17(2)16-12;1-8(12(15)16-3)11-9-6-4-5-7-10(9)14(2)13-11;1-13-10-6-4-3-5-8(10)9(12-13)7-11(14)15-2;1-14-10(13)6-9-7-4-2-3-5-8(7)11-12-9;12-9(13)5-8-6-3-1-2-4-7(6)10-11-8;4-2-1-3-5;1-2/h5-8H,9-10H2,1,3-4H3;3-6H,7-8H2,1-2H3,(H,15,18,19);4-8H,1-3H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,11,12);1-4H,5H2,(H,10,11)(H,12,13);1-2H2;
InChIKeyIAXDABHYOGBTPE-UHFFFAOYSA-N
MW1499.52 g/mol
LogP10.15
Rot. Bonds14

About 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide

3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide (PubChem CID 158645425) has the molecular formula C74H80BrN15O13S and a molecular weight of 1499.52 g/mol. Its IUPAC name is 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide.

Molecular Properties

Compound Name3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide
PubChem CID158645425
Molecular FormulaC74H80BrN15O13S
Molecular Weight1499.52 g/mol
Exact Mass1497.50
IUPAC Name3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide
SMILESCOC(=O)C(C)c1nn(C)c2ccccc12.COC(=O)Cc1[nH]nc2ccccc12.COC(=O)Cc1nn(C)c2ccccc12.Cn1nc(C2(C)CCC(=O)NC2=O)c2ccccc21.N#CCCBr.O=C(O)Cc1[nH]nc2ccccc12.O=S.[C-]#[N+]CCC(C)(C(=O)OC)c1nn(C)c2ccccc12
InChIInChI=1S/C15H17N3O2.C14H15N3O2.C12H14N2O2.C11H12N2O2.C10H10N2O2.C9H8N2O2.C3H4BrN.OS/c1-15(9-10-16-2,14(19)20-4)13-11-7-5-6-8-12(11)18(3)17-13;1-14(8-7-11(18)15-13(14)19)12-9-5-3-4-6-10(9)17(2)16-12;1-8(12(15)16-3)11-9-6-4-5-7-10(9)14(2)13-11;1-13-10-6-4-3-5-8(10)9(12-13)7-11(14)15-2;1-14-10(13)6-9-7-4-2-3-5-8(7)11-12-9;12-9(13)5-8-6-3-1-2-4-7(6)10-11-8;4-2-1-3-5;1-2/h5-8H,9-10H2,1,3-4H3;3-6H,7-8H2,1-2H3,(H,15,18,19);4-8H,1-3H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,11,12);1-4H,5H2,(H,10,11)(H,12,13);1-2H2;
InChIKeyIAXDABHYOGBTPE-UHFFFAOYSA-N
XLogP10.15
TPSA362.53 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.52
LogP ≤ 510.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide with MolForge

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Related Compounds

azane;3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]indazol-3-yl]acetamide;3-[1-(3-hydroxypropyl)indazol-3-yl]-4-phenylpyrrole-2,5-dione;2-(2H-indazol-3-yl)acetamide;2-(2H-indazol-3-yl)acetic acid;methyl 2-oxo-2-phenylacetate;hydrate
CID 158837416
azane;3-bromopropoxy-tert-butyl-dimethylsilane;2-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]indazol-3-yl]acetamide;3-[1-(3-hydroxypropyl)indazol-3-yl]-4-phenylpyrrole-2,5-dione;2-(2H-indazol-3-yl)acetamide;2-(2H-indazol-3-yl)acetic acid;methane;methyl 2-oxo-2-phenylacetate;hydrate
CID 161750142
3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate
CID 167619546

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide?
The IUPAC name of 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide (CID 158645425) is 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide.
What is the SMILES notation for 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide?
The canonical SMILES for 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide is COC(=O)C(C)c1nn(C)c2ccccc12.COC(=O)Cc1[nH]nc2ccccc12.COC(=O)Cc1nn(C)c2ccccc12.Cn1nc(C2(C)CCC(=O)NC2=O)c2ccccc21.N#CCCBr.O=C(O)Cc1[nH]nc2ccccc12.O=S.[C-]#[N+]CCC(C)(C(=O)OC)c1nn(C)c2ccccc12.
What is the InChIKey of 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide?
The InChIKey is IAXDABHYOGBTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2.C14H15N3O2.C12H14N2O2.C11H12N2O2.C10H10N2O2.C9H8N2O2.C3H4BrN.OS/c1-15(9-10-16-2,14(19)20-4)13-11-7-5-6-8-12(11)18(3)17-13;1-14(8-7-11(18)15-13(14)19)12-9-5-3-4-6-10(9)17(2)16-12;1-8(12(15)16-3)11-9-6-4-5-7-10(9)14(2)13-11;1-13-10-6-4-3-5-8(10)9(12-13)7-11(14)15-2;1-14-10(13)6-9-7-4-2-3-5-8(7)11-12-9;12-9(13)5-8-6-3-1-2-4-7(6)10-11-8;4-2-1-3-5;1-2/h5-8H,9-10H2,1,3-4H3;3-6H,7-8H2,1-2H3,(H,15,18,19);4-8H,1-3H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3,(H,11,12);1-4H,5H2,(H,10,11)(H,12,13);1-2H2;.
What are the key properties of 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide?
3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide has a molecular weight of 1499.52 g/mol, XLogP of 10.15, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanenitrile;2-(2H-indazol-3-yl)acetic acid;methyl 2-(2H-indazol-3-yl)acetate;methyl 4-isocyano-2-methyl-2-(1-methylindazol-3-yl)butanoate;methyl 2-(1-methylindazol-3-yl)acetate;3-methyl-3-(1-methylindazol-3-yl)piperidine-2,6-dione;methyl 2-(1-methylindazol-3-yl)propanoate;sulfur monoxide is sourced from PubChem (CID 158645425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).