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

C12H10N8 — CID 169346229

IUPAC5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
SMILESCNc1ccc(NC=C(C#N)c2nn[nH]n2)cc1C#N
InChIInChI=1S/C12H10N8/c1-15-11-3-2-10(4-8(11)5-13)16-7-9(6-14)12-17-19-20-18-12/h2-4,7,15-16H,1H3,(H,17,18,19,20)
InChIKeyMDIJESAXAWVGJF-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.09
Rot. Bonds4

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

5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile (PubChem CID 169346229) has the molecular formula C12H10N8 and a molecular weight of 266.27 g/mol. Its IUPAC name is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile.

Molecular Properties

Compound Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
PubChem CID169346229
Molecular FormulaC12H10N8
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
SMILESCNc1ccc(NC=C(C#N)c2nn[nH]n2)cc1C#N
InChIInChI=1S/C12H10N8/c1-15-11-3-2-10(4-8(11)5-13)16-7-9(6-14)12-17-19-20-18-12/h2-4,7,15-16H,1H3,(H,17,18,19,20)
InChIKeyMDIJESAXAWVGJF-UHFFFAOYSA-N
XLogP1.09
TPSA126.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
4-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169346761
4-chloro-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzonitrile
CID 169342242
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-(2-bromoacetyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346246
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-[4-(2-methylpropoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342652
3-[3-(2,5-dimethylpyrrol-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346840
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzoate
CID 169346904

Frequently Asked Questions

What is the IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile?
The IUPAC name of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile (CID 169346229) is 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile.
What is the SMILES notation for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile?
The canonical SMILES for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile is CNc1ccc(NC=C(C#N)c2nn[nH]n2)cc1C#N.
What is the InChIKey of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile?
The InChIKey is MDIJESAXAWVGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N8/c1-15-11-3-2-10(4-8(11)5-13)16-7-9(6-14)12-17-19-20-18-12/h2-4,7,15-16H,1H3,(H,17,18,19,20).
What are the key properties of 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile?
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile has a molecular weight of 266.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile is sourced from PubChem (CID 169346229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).