3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H9BrN6O — CID 169346246

IUPAC3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(C(=O)CBr)cc1)c1nn[nH]n1
InChIInChI=1S/C12H9BrN6O/c13-5-11(20)8-1-3-10(4-2-8)15-7-9(6-14)12-16-18-19-17-12/h1-4,7,15H,5H2,(H,16,17,18,19)
InChIKeyGGQXCJZPTBMSPV-UHFFFAOYSA-N
MW333.15 g/mol
LogP1.75
Rot. Bonds5

About 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346246) has the molecular formula C12H9BrN6O and a molecular weight of 333.15 g/mol. Its IUPAC name is 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346246
Molecular FormulaC12H9BrN6O
Molecular Weight333.15 g/mol
Exact Mass332.00
IUPAC Name3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(C(=O)CBr)cc1)c1nn[nH]n1
InChIInChI=1S/C12H9BrN6O/c13-5-11(20)8-1-3-10(4-2-8)15-7-9(6-14)12-16-18-19-17-12/h1-4,7,15H,5H2,(H,16,17,18,19)
InChIKeyGGQXCJZPTBMSPV-UHFFFAOYSA-N
XLogP1.75
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(dimethylamino)propyl]benzamide
CID 169344475
tert-butyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342375
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
2-[[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]methyl]butanedioic acid
CID 169346515
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346246) is 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(C(=O)CBr)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is GGQXCJZPTBMSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O/c13-5-11(20)8-1-3-10(4-2-8)15-7-9(6-14)12-16-18-19-17-12/h1-4,7,15H,5H2,(H,16,17,18,19).
What are the key properties of 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 333.15 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).