1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile

C12H8ClN5 — CID 114069167

IUPAC1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2c(Cl)cccc2CN)c1C#N
InChIInChI=1S/C12H8ClN5/c13-9-3-1-2-8(4-14)12(9)18-7-17-10(5-15)11(18)6-16/h1-3,7H,4,14H2
InChIKeyCKBZQJHZNYPKIB-UHFFFAOYSA-N
MW257.68 g/mol
LogP1.73
Rot. Bonds2

About 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile

1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile (PubChem CID 114069167) has the molecular formula C12H8ClN5 and a molecular weight of 257.68 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile
PubChem CID114069167
Molecular FormulaC12H8ClN5
Molecular Weight257.68 g/mol
Exact Mass257.05
IUPAC Name1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2c(Cl)cccc2CN)c1C#N
InChIInChI=1S/C12H8ClN5/c13-9-3-1-2-8(4-14)12(9)18-7-17-10(5-15)11(18)6-16/h1-3,7H,4,14H2
InChIKeyCKBZQJHZNYPKIB-UHFFFAOYSA-N
XLogP1.73
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(4,5-dicyanoimidazol-1-yl)benzamide
CID 112595314
1-(3-chloro-4-pyridinyl)imidazole-4,5-dicarbonitrile
CID 112595880
1-[4-(aminomethyl)-2-methylphenyl]imidazole-4,5-dicarbonitrile
CID 112595275
1-(4-bromo-2-chlorophenyl)imidazole-4,5-dicarbonitrile
CID 146004115
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
CID 114089127
1-(5-amino-6-chloropyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 112594850
1-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]imidazole-4,5-dicarbonitrile
CID 114854944
1-[2-(propylaminomethyl)phenyl]imidazole-4,5-dicarbonitrile
CID 115944844
1-(5-bromo-3-chloro-2-pyridinyl)imidazole-4,5-dicarbonitrile
CID 103583527
2-amino-3-(4,5-dicyanoimidazol-1-yl)benzoic acid
CID 112595307
1-[2-(1-aminopropyl)phenyl]imidazole-4,5-dicarbonitrile
CID 112678375

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile (CID 114069167) is 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(-c2c(Cl)cccc2CN)c1C#N.
What is the InChIKey of 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is CKBZQJHZNYPKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5/c13-9-3-1-2-8(4-14)12(9)18-7-17-10(5-15)11(18)6-16/h1-3,7H,4,14H2.
What are the key properties of 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile?
1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 257.68 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-chlorophenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 114069167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).