1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile

C13H9ClN4O — CID 86794628

IUPAC1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1ccc(Cn2cnc(C#N)c2C#N)c(Cl)c1
InChIInChI=1S/C13H9ClN4O/c1-19-10-3-2-9(11(14)4-10)7-18-8-17-12(5-15)13(18)6-16/h2-4,8H,7H2,1H3
InChIKeyNFZBNWBGOIKQES-UHFFFAOYSA-N
MW272.70 g/mol
LogP2.34
Rot. Bonds3

About 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile

1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 86794628) has the molecular formula C13H9ClN4O and a molecular weight of 272.70 g/mol. Its IUPAC name is 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID86794628
Molecular FormulaC13H9ClN4O
Molecular Weight272.70 g/mol
Exact Mass272.05
IUPAC Name1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCOc1ccc(Cn2cnc(C#N)c2C#N)c(Cl)c1
InChIInChI=1S/C13H9ClN4O/c1-19-10-3-2-9(11(14)4-10)7-18-8-17-12(5-15)13(18)6-16/h2-4,8H,7H2,1H3
InChIKeyNFZBNWBGOIKQES-UHFFFAOYSA-N
XLogP2.34
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(7-methoxy-2-oxochromen-4-yl)methyl]imidazole-4,5-dicarbonitrile
CID 75508734
1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
CID 115944692
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
methyl 3-[(4,5-dicyanoimidazol-1-yl)methyl]furan-2-carboxylate
CID 86784941
1-[(2,4,6-trimethylphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595657
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794612
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
1-[(3-bromo-4-fluorophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595486
3-bromo-4-[(4,5-dicyanoimidazol-1-yl)methyl]benzohydrazide
CID 102774894
2-(4,5-dicyanoimidazol-1-yl)-4-methoxybenzoic acid
CID 115944951

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile (CID 86794628) is 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile is COc1ccc(Cn2cnc(C#N)c2C#N)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is NFZBNWBGOIKQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O/c1-19-10-3-2-9(11(14)4-10)7-18-8-17-12(5-15)13(18)6-16/h2-4,8H,7H2,1H3.
What are the key properties of 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 272.70 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86794628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).