3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H12ClN3O — CID 3393102

IUPAC3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3ccc(O)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-3-5-16(22)13(18)8-11/h2-8,22H,1H3,(H,20,21)
InChIKeyKSFMDGHIUFOSBO-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.29
Rot. Bonds2

About 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 3393102) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID3393102
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(C(C#N)=Cc3ccc(O)c(Cl)c3)[nH]c2c1
InChIInChI=1S/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-3-5-16(22)13(18)8-11/h2-8,22H,1H3,(H,20,21)
InChIKeyKSFMDGHIUFOSBO-UHFFFAOYSA-N
XLogP4.29
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.29
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

(E)-3-(5-chloro-2-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135581319
3-(4-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2850614
(Z)-3-(3-chloro-4-phenylmethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532460
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-thiophen-3-ylprop-2-enenitrile
CID 124549615
(Z)-3-(2,3-dichlorophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110537219
(Z)-3-[4-(dimethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 163327257
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
(E)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 94380235
(E)-3-[4-(diethylamino)phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile chloride
CID 21208552
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
2-(6-methyl-1H-benzimidazol-2-yl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 3963933
(Z)-3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 22305582

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 3393102) is 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3ccc(O)c(Cl)c3)[nH]c2c1.
What is the InChIKey of 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is KSFMDGHIUFOSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-3-5-16(22)13(18)8-11/h2-8,22H,1H3,(H,20,21).
What are the key properties of 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 309.76 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 3393102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).