2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile

C12H10ClN3 — CID 84795090

IUPAC2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile
SMILESCc1nccn1-c1ccc(CC#N)cc1Cl
InChIInChI=1S/C12H10ClN3/c1-9-15-6-7-16(9)12-3-2-10(4-5-14)8-11(12)13/h2-3,6-8H,4H2,1H3
InChIKeyPYLJGAVOQHZUEO-UHFFFAOYSA-N
MW231.69 g/mol
LogP2.90
Rot. Bonds2

About 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile

2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile (PubChem CID 84795090) has the molecular formula C12H10ClN3 and a molecular weight of 231.69 g/mol. Its IUPAC name is 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile
PubChem CID84795090
Molecular FormulaC12H10ClN3
Molecular Weight231.69 g/mol
Exact Mass231.06
IUPAC Name2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile
SMILESCc1nccn1-c1ccc(CC#N)cc1Cl
InChIInChI=1S/C12H10ClN3/c1-9-15-6-7-16(9)12-3-2-10(4-5-14)8-11(12)13/h2-3,6-8H,4H2,1H3
InChIKeyPYLJGAVOQHZUEO-UHFFFAOYSA-N
XLogP2.90
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.69
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-chloro-4-(2-methylimidazol-1-yl)phenyl]methyl]piperidine
CID 117468071
1-[4-(aminomethyl)-2-chlorophenyl]imidazole-2-carbonitrile
CID 81155464
5-(ethylaminomethyl)-2-(2-methylimidazol-1-yl)benzonitrile
CID 114063829
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]-2-(methylamino)ethanol
CID 117418489
3-amino-1-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]propan-1-one
CID 117414134
1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-methylmethanamine
CID 81150062
1-[4-(bromomethyl)-2-chlorophenyl]-2-ethylimidazole
CID 107085938
[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]methanamine
CID 84682959
1-[3-chloro-2-(chloromethyl)phenyl]-2-methylimidazole
CID 28946545
1-[2-(chloromethyl)-4-fluorophenyl]-2-methylimidazole
CID 43313562
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile (CID 84795090) is 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile is Cc1nccn1-c1ccc(CC#N)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile?
The InChIKey is PYLJGAVOQHZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3/c1-9-15-6-7-16(9)12-3-2-10(4-5-14)8-11(12)13/h2-3,6-8H,4H2,1H3.
What are the key properties of 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile?
2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile has a molecular weight of 231.69 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(2-methylimidazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 84795090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).