2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile

C17H13ClN4 — CID 5224748

IUPAC2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C17H13ClN4/c1-11-6-7-13(8-14(11)18)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)
InChIKeyUMEQYLMGWKIOSF-UHFFFAOYSA-N
MW308.77 g/mol
LogP4.50
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile (PubChem CID 5224748) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
PubChem CID5224748
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile
SMILESCc1ccc(NC=C(C#N)c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C17H13ClN4/c1-11-6-7-13(8-14(11)18)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)
InChIKeyUMEQYLMGWKIOSF-UHFFFAOYSA-N
XLogP4.50
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(3-methoxyanilino)prop-2-enenitrile
CID 3839843
2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile
CID 3607081
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
2-(1H-benzimidazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile
CID 2789977
2-(1H-benzimidazol-2-yl)-3-(2-methyl-1H-indol-3-yl)prop-2-enenitrile
CID 3136514
(Z)-2-(1H-benzimidazol-2-yl)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 124650445
(E)-2-(1H-benzimidazol-2-yl)-3-ethoxyprop-2-enenitrile
CID 66489792
2-(1H-benzimidazol-2-yl)-3-(1H-pyrrol-2-yl)prop-2-enenitrile
CID 3149509
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
2-[[3-(1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544206
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile (CID 5224748) is 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile is Cc1ccc(NC=C(C#N)c2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile?
The InChIKey is UMEQYLMGWKIOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-11-6-7-13(8-14(11)18)20-10-12(9-19)17-21-15-4-2-3-5-16(15)22-17/h2-8,10,20H,1H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile has a molecular weight of 308.77 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-methylanilino)prop-2-enenitrile is sourced from PubChem (CID 5224748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).