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

C18H13Cl2N3 — CID 110536388

IUPAC(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C\c3c(Cl)cccc3Cl)[nH]c2cc1C
InChIInChI=1S/C18H13Cl2N3/c1-10-6-16-17(7-11(10)2)23-18(22-16)12(9-21)8-13-14(19)4-3-5-15(13)20/h3-8H,1-2H3,(H,22,23)/b12-8-
InChIKeyVRUNQCXHFVJCMS-WQLSENKSSA-N
MW342.23 g/mol
LogP5.55
Rot. Bonds2

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

(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 110536388) has the molecular formula C18H13Cl2N3 and a molecular weight of 342.23 g/mol. Its IUPAC name is (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID110536388
Molecular FormulaC18H13Cl2N3
Molecular Weight342.23 g/mol
Exact Mass341.05
IUPAC Name(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(/C(C#N)=C\c3c(Cl)cccc3Cl)[nH]c2cc1C
InChIInChI=1S/C18H13Cl2N3/c1-10-6-16-17(7-11(10)2)23-18(22-16)12(9-21)8-13-14(19)4-3-5-15(13)20/h3-8H,1-2H3,(H,22,23)/b12-8-
InChIKeyVRUNQCXHFVJCMS-WQLSENKSSA-N
XLogP5.55
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.23
LogP ≤ 55.55
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-(3-chlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 92955754
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-fluorophenyl)prop-2-enenitrile
CID 83476110
3-[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3501404
(E)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 83475997
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534697
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6279629
(Z)-3-(2-chloro-4-nonoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110529960
(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-bromo-4-fluorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2983553

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 110536388) is (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(/C(C#N)=C\c3c(Cl)cccc3Cl)[nH]c2cc1C.
What is the InChIKey of (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is VRUNQCXHFVJCMS-WQLSENKSSA-N. The full InChI is InChI=1S/C18H13Cl2N3/c1-10-6-16-17(7-11(10)2)23-18(22-16)12(9-21)8-13-14(19)4-3-5-15(13)20/h3-8H,1-2H3,(H,22,23)/b12-8-.
What are the key properties of (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 342.23 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-dichlorophenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 110536388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).