3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C12H12N6O2 — CID 169342114

IUPAC3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nn[nH]n2)cc1OC
InChIInChI=1S/C12H12N6O2/c1-19-10-4-3-9(5-11(10)20-2)14-7-8(6-13)12-15-17-18-16-12/h3-5,7,14H,1-2H3,(H,15,16,17,18)
InChIKeyDKNMIHJDXIUMQI-UHFFFAOYSA-N
MW272.27 g/mol
LogP1.19
Rot. Bonds5

About 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342114) has the molecular formula C12H12N6O2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342114
Molecular FormulaC12H12N6O2
Molecular Weight272.27 g/mol
Exact Mass272.10
IUPAC Name3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(NC=C(C#N)c2nn[nH]n2)cc1OC
InChIInChI=1S/C12H12N6O2/c1-19-10-4-3-9(5-11(10)20-2)14-7-8(6-13)12-15-17-18-16-12/h3-5,7,14H,1-2H3,(H,15,16,17,18)
InChIKeyDKNMIHJDXIUMQI-UHFFFAOYSA-N
XLogP1.19
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxy-4-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344204
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
3-[3-chloro-4-(4-methoxyphenoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345191
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342755
3-[4-(difluoromethoxy)-3-ethoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344830
methyl N-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169346343
3-[4-propan-2-yloxy-3-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343139
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
CID 169346631
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342114) is 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc(NC=C(C#N)c2nn[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is DKNMIHJDXIUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2/c1-19-10-4-3-9(5-11(10)20-2)14-7-8(6-13)12-15-17-18-16-12/h3-5,7,14H,1-2H3,(H,15,16,17,18).
What are the key properties of 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 272.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).