2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile

C17H14ClN3O — CID 155370351

IUPAC2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cnc3c2C(=O)CC(C2CC2)C3)cc1Cl
InChIInChI=1S/C17H14ClN3O/c18-14-7-13(4-3-11(14)8-19)21-9-20-15-5-12(10-1-2-10)6-16(22)17(15)21/h3-4,7,9-10,12H,1-2,5-6H2
InChIKeyZUGNRMWSWFIZCQ-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.55
Rot. Bonds2

About 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile

2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile (PubChem CID 155370351) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile
PubChem CID155370351
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC Name2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile
SMILESN#Cc1ccc(-n2cnc3c2C(=O)CC(C2CC2)C3)cc1Cl
InChIInChI=1S/C17H14ClN3O/c18-14-7-13(4-3-11(14)8-19)21-9-20-15-5-12(10-1-2-10)6-16(22)17(15)21/h3-4,7,9-10,12H,1-2,5-6H2
InChIKeyZUGNRMWSWFIZCQ-UHFFFAOYSA-N
XLogP3.55
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-1-(3-chloro-4-cyanophenyl)-5-methyl-7-oxo-4,6-dihydrobenzimidazole-5-carboxamide
CID 163919058
3-(3-chloro-4-cyanophenyl)-5-prop-2-enylimidazole-4-carboxylic acid;tris(2-chloro-4-[6-(hydroxymethyl)-4-oxo-6,7-dihydropyrano[3,4-d]imidazol-3-yl]benzonitrile)
CID 157209068
[3-(3-chloro-4-cyanophenyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-6-yl]methyl acetate
CID 118676237
2-chloro-4-[(4R)-4-methyl-2-oxopyrrolidin-1-yl]benzonitrile;ethane;methanol
CID 143759878
2-chloro-4-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62945565
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-chlorobenzonitrile
CID 79930031
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891
4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556865
2-[[4-(3-chloro-4-cyanophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43348171
2-chloro-4-[(6S)-6-methyl-4,7-dioxo-5-azaspiro[2.4]heptan-5-yl]benzonitrile
CID 59556910
2-chloro-4-(2-oxopyrrolidin-1-yl)benzonitrile
CID 53416774
2-chloro-4-[(5R)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]benzonitrile
CID 66981111

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile (CID 155370351) is 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile is N#Cc1ccc(-n2cnc3c2C(=O)CC(C2CC2)C3)cc1Cl.
What is the InChIKey of 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile?
The InChIKey is ZUGNRMWSWFIZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c18-14-7-13(4-3-11(14)8-19)21-9-20-15-5-12(10-1-2-10)6-16(22)17(15)21/h3-4,7,9-10,12H,1-2,5-6H2.
What are the key properties of 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile?
2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile has a molecular weight of 311.77 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-cyclopropyl-7-oxo-5,6-dihydro-4H-benzimidazol-1-yl)benzonitrile is sourced from PubChem (CID 155370351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).