(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C18H14ClN3 — CID 92955754

IUPAC(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C\c3cccc(Cl)c3)[nH]c2cc1C
InChIInChI=1S/C18H14ClN3/c1-11-6-16-17(7-12(11)2)22-18(21-16)14(10-20)8-13-4-3-5-15(19)9-13/h3-9H,1-2H3,(H,21,22)/b14-8-
InChIKeyNEKWBHCACAIMPR-ZSOIEALJSA-N
MW307.78 g/mol
LogP4.90
Rot. Bonds2

About (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 92955754) has the molecular formula C18H14ClN3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID92955754
Molecular FormulaC18H14ClN3
Molecular Weight307.78 g/mol
Exact Mass307.09
IUPAC Name(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C\c3cccc(Cl)c3)[nH]c2cc1C
InChIInChI=1S/C18H14ClN3/c1-11-6-16-17(7-12(11)2)22-18(21-16)14(10-20)8-13-4-3-5-15(19)9-13/h3-9H,1-2H3,(H,21,22)/b14-8-
InChIKeyNEKWBHCACAIMPR-ZSOIEALJSA-N
XLogP4.90
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.90
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-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536388
(Z)-3-(3-chlorophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126398296
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
(Z)-3-(2,3-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110536384
3-(3-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983553
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534697
(Z)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110534904
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 83476511
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5132779
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6279629
3-(4-bromo-3-nitrophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3961258

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 92955754) is (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(/C(C#N)=C\c3cccc(Cl)c3)[nH]c2cc1C.
What is the InChIKey of (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NEKWBHCACAIMPR-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14ClN3/c1-11-6-16-17(7-12(11)2)22-18(21-16)14(10-20)8-13-4-3-5-15(19)9-13/h3-9H,1-2H3,(H,21,22)/b14-8-.
What are the key properties of (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 307.78 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 92955754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).