2-(3-acetyl-4-chlorophenyl)acetonitrile

C10H8ClNO — CID 155264385

IUPAC2-(3-acetyl-4-chlorophenyl)acetonitrile
SMILESCC(=O)c1cc(CC#N)ccc1Cl
InChIInChI=1S/C10H8ClNO/c1-7(13)9-6-8(4-5-12)2-3-10(9)11/h2-3,6H,4H2,1H3
InChIKeyKZVLFEFOQCMPCN-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.61
Rot. Bonds2

About 2-(3-acetyl-4-chlorophenyl)acetonitrile

2-(3-acetyl-4-chlorophenyl)acetonitrile (PubChem CID 155264385) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-(3-acetyl-4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-acetyl-4-chlorophenyl)acetonitrile
PubChem CID155264385
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-(3-acetyl-4-chlorophenyl)acetonitrile
SMILESCC(=O)c1cc(CC#N)ccc1Cl
InChIInChI=1S/C10H8ClNO/c1-7(13)9-6-8(4-5-12)2-3-10(9)11/h2-3,6H,4H2,1H3
InChIKeyKZVLFEFOQCMPCN-UHFFFAOYSA-N
XLogP2.61
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-acetylnaphthalen-2-yl)acetonitrile
CID 13404143
[2-chloro-4-(cyanomethyl)phenyl]boronic acid
CID 75485751
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
CID 100523120
3-[2-chloro-4-(cyanomethyl)phenyl]-1,1-dimethylurea
CID 20544601
methyl 5-(cyanomethyl)-2-fluorobenzoate
CID 68844953
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2-[4-(3-acetyl-4-aminophenoxy)phenyl]acetonitrile
CID 104613186
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
2-[3-bromo-4-(2-oxopropyl)phenyl]acetonitrile
CID 131169312
2-(4-chloro-3-ethenylphenyl)acetonitrile
CID 164915260
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-4-chlorophenyl)acetonitrile?
The IUPAC name of 2-(3-acetyl-4-chlorophenyl)acetonitrile (CID 155264385) is 2-(3-acetyl-4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(3-acetyl-4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(3-acetyl-4-chlorophenyl)acetonitrile is CC(=O)c1cc(CC#N)ccc1Cl.
What is the InChIKey of 2-(3-acetyl-4-chlorophenyl)acetonitrile?
The InChIKey is KZVLFEFOQCMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-7(13)9-6-8(4-5-12)2-3-10(9)11/h2-3,6H,4H2,1H3.
What are the key properties of 2-(3-acetyl-4-chlorophenyl)acetonitrile?
2-(3-acetyl-4-chlorophenyl)acetonitrile has a molecular weight of 193.63 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-4-chlorophenyl)acetonitrile is sourced from PubChem (CID 155264385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).