4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile

C11H6BrN7 — CID 169346761

IUPAC4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
SMILESN#CC(=CNc1cc(Br)ccc1C#N)c1nn[nH]n1
InChIInChI=1S/C11H6BrN7/c12-9-2-1-7(4-13)10(3-9)15-6-8(5-14)11-16-18-19-17-11/h1-3,6,15H,(H,16,17,18,19)
InChIKeyHWIFWDNBCRVFGM-UHFFFAOYSA-N
MW316.12 g/mol
LogP1.81
Rot. Bonds3

About 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile

4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile (PubChem CID 169346761) has the molecular formula C11H6BrN7 and a molecular weight of 316.12 g/mol. Its IUPAC name is 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
PubChem CID169346761
Molecular FormulaC11H6BrN7
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
SMILESN#CC(=CNc1cc(Br)ccc1C#N)c1nn[nH]n1
InChIInChI=1S/C11H6BrN7/c12-9-2-1-7(4-13)10(3-9)15-6-8(5-14)11-16-18-19-17-11/h1-3,6,15H,(H,16,17,18,19)
InChIKeyHWIFWDNBCRVFGM-UHFFFAOYSA-N
XLogP1.81
TPSA114.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
3-[4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169342974
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343741
3-(2-bromo-5-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342240
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-fluoro-5-iodobenzonitrile
CID 169344950
3-(4-bromo-2,6-dimethylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346655
3-(3-bromo-2-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342446
ethyl 3-[5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoate
CID 169342706
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-(2-fluoro-5-hydroxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342431
3-(4-bromo-3-chloro-2-methylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342415

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile (CID 169346761) is 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile is N#CC(=CNc1cc(Br)ccc1C#N)c1nn[nH]n1.
What is the InChIKey of 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile?
The InChIKey is HWIFWDNBCRVFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN7/c12-9-2-1-7(4-13)10(3-9)15-6-8(5-14)11-16-18-19-17-11/h1-3,6,15H,(H,16,17,18,19).
What are the key properties of 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile?
4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile has a molecular weight of 316.12 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile is sourced from PubChem (CID 169346761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).