3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile

C12H11ClN4 — CID 75484891

IUPAC3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCn1ccnc1
InChIInChI=1S/C12H11ClN4/c13-11-3-1-2-10(8-14)12(11)16-5-7-17-6-4-15-9-17/h1-4,6,9,16H,5,7H2
InChIKeyOUGYITZMGUOCLC-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.52
Rot. Bonds4

About 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile

3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile (PubChem CID 75484891) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
PubChem CID75484891
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile
SMILESN#Cc1cccc(Cl)c1NCCn1ccnc1
InChIInChI=1S/C12H11ClN4/c13-11-3-1-2-10(8-14)12(11)16-5-7-17-6-4-15-9-17/h1-4,6,9,16H,5,7H2
InChIKeyOUGYITZMGUOCLC-UHFFFAOYSA-N
XLogP2.52
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-imidazol-1-ylethylamino)benzonitrile
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2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
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8-chloro-4-(3-imidazol-1-ylpropylamino)quinoline-3-carbonitrile
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2-[(2-imidazol-1-ylethylamino)methyl]benzonitrile
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CID 115487555
2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
3-chloro-N-(2-imidazol-1-ylethyl)-2-methylbenzenesulfonamide
CID 39622822
3-chloro-1-N-(3-imidazol-1-ylpropyl)benzene-1,2-diamine
CID 104833984
2-(2-cyanophenoxy)-N-(2-imidazol-1-ylethyl)acetamide
CID 60716733
3-fluoro-N-(2-imidazol-1-ylethyl)aniline
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CID 107919030

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile?
The IUPAC name of 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile (CID 75484891) is 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile?
The canonical SMILES for 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile is N#Cc1cccc(Cl)c1NCCn1ccnc1.
What is the InChIKey of 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile?
The InChIKey is OUGYITZMGUOCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c13-11-3-1-2-10(8-14)12(11)16-5-7-17-6-4-15-9-17/h1-4,6,9,16H,5,7H2.
What are the key properties of 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile?
3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-imidazol-1-ylethylamino)benzonitrile is sourced from PubChem (CID 75484891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).