(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H11Cl2N3 — CID 110537219

IUPAC(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C\c3cccc(Cl)c3Cl)[nH]c2c1
InChIInChI=1S/C17H11Cl2N3/c1-10-5-6-14-15(7-10)22-17(21-14)12(9-20)8-11-3-2-4-13(18)16(11)19/h2-8H,1H3,(H,21,22)/b12-8-
InChIKeyOJPAMDFUWYQDQJ-WQLSENKSSA-N
MW328.20 g/mol
LogP5.24
Rot. Bonds2

About (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110537219) has the molecular formula C17H11Cl2N3 and a molecular weight of 328.20 g/mol. Its IUPAC name is (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID110537219
Molecular FormulaC17H11Cl2N3
Molecular Weight328.20 g/mol
Exact Mass327.03
IUPAC Name(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C\c3cccc(Cl)c3Cl)[nH]c2c1
InChIInChI=1S/C17H11Cl2N3/c1-10-5-6-14-15(7-10)22-17(21-14)12(9-20)8-11-3-2-4-13(18)16(11)19/h2-8H,1H3,(H,21,22)/b12-8-
InChIKeyOJPAMDFUWYQDQJ-WQLSENKSSA-N
XLogP5.24
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.20
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,3-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536384
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
(Z)-3-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50885925
(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135581319
3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3393102
(E)-3-(2,6-dichloro-3-nitrophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289900
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
2-(6-methyl-1H-benzimidazol-2-yl)-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3949677
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5016679
(Z)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886032
2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110537219) is (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C\c3cccc(Cl)c3Cl)[nH]c2c1.
What is the InChIKey of (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OJPAMDFUWYQDQJ-WQLSENKSSA-N. The full InChI is InChI=1S/C17H11Cl2N3/c1-10-5-6-14-15(7-10)22-17(21-14)12(9-20)8-11-3-2-4-13(18)16(11)19/h2-8H,1H3,(H,21,22)/b12-8-.
What are the key properties of (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 328.20 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110537219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).