3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C11H9ClN6O — CID 169342755

IUPAC3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(Cl)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C11H9ClN6O/c1-19-10-3-2-8(12)4-9(10)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyFIFARCZVHYAHOP-UHFFFAOYSA-N
MW276.69 g/mol
LogP1.84
Rot. Bonds4

About 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342755) has the molecular formula C11H9ClN6O and a molecular weight of 276.69 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342755
Molecular FormulaC11H9ClN6O
Molecular Weight276.69 g/mol
Exact Mass276.05
IUPAC Name3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCOc1ccc(Cl)cc1NC=C(C#N)c1nn[nH]n1
InChIInChI=1S/C11H9ClN6O/c1-19-10-3-2-8(12)4-9(10)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18)
InChIKeyFIFARCZVHYAHOP-UHFFFAOYSA-N
XLogP1.84
TPSA99.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 51.84
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-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4,5-dimethoxybenzenecarbothioamide
CID 169346631
3-(3,4-difluoro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343895
3-(2-fluoro-4-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342487
3-[2-(2-methoxyphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343565
3-(5-chloro-2-pyrrolidin-1-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344451
3-[4-(1-hydroxyethyl)-2-methoxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343851
3-[3-methoxy-2-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343903
3-(5-imidazo[1,2-a]pyrimidin-2-yl-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346802
methyl 5-bromo-2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-methoxybenzoate
CID 169343982
3-[5-(dimethoxymethyl)-2-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346792

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342755) is 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is COc1ccc(Cl)cc1NC=C(C#N)c1nn[nH]n1.
What is the InChIKey of 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FIFARCZVHYAHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN6O/c1-19-10-3-2-8(12)4-9(10)14-6-7(5-13)11-15-17-18-16-11/h2-4,6,14H,1H3,(H,15,16,17,18).
What are the key properties of 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 276.69 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).