5-acetyl-2-chloro-4-methylbenzonitrile

C10H8ClNO — CID 55255005

IUPAC5-acetyl-2-chloro-4-methylbenzonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)cc1C
InChIInChI=1S/C10H8ClNO/c1-6-3-10(11)8(5-12)4-9(6)7(2)13/h3-4H,1-2H3
InChIKeyOLUKCBLUPJDZCI-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.72
Rot. Bonds1

About 5-acetyl-2-chloro-4-methylbenzonitrile

5-acetyl-2-chloro-4-methylbenzonitrile (PubChem CID 55255005) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 5-acetyl-2-chloro-4-methylbenzonitrile.

Molecular Properties

Compound Name5-acetyl-2-chloro-4-methylbenzonitrile
PubChem CID55255005
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name5-acetyl-2-chloro-4-methylbenzonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)cc1C
InChIInChI=1S/C10H8ClNO/c1-6-3-10(11)8(5-12)4-9(6)7(2)13/h3-4H,1-2H3
InChIKeyOLUKCBLUPJDZCI-UHFFFAOYSA-N
XLogP2.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-acetyl-2-chloro-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
5-acetyl-2,6-dichloropyridine-3-carbonitrile
CID 167702733
2-chloro-5-[(E)-4-ethylhept-3-en-3-yl]-4-methylbenzonitrile
CID 155108445
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
2-chloro-4-hydroxy-5-methylbenzonitrile;ethane
CID 145267621
2-acetyl-4-chloro-6-methylbenzonitrile
CID 171004146
4-acetyl-2-chloro-6-methylbenzonitrile
CID 171003683
2-acetyl-5-bromo-4-methylbenzonitrile
CID 171008316

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-chloro-4-methylbenzonitrile?
The IUPAC name of 5-acetyl-2-chloro-4-methylbenzonitrile (CID 55255005) is 5-acetyl-2-chloro-4-methylbenzonitrile.
What is the SMILES notation for 5-acetyl-2-chloro-4-methylbenzonitrile?
The canonical SMILES for 5-acetyl-2-chloro-4-methylbenzonitrile is CC(=O)c1cc(C#N)c(Cl)cc1C.
What is the InChIKey of 5-acetyl-2-chloro-4-methylbenzonitrile?
The InChIKey is OLUKCBLUPJDZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-6-3-10(11)8(5-12)4-9(6)7(2)13/h3-4H,1-2H3.
What are the key properties of 5-acetyl-2-chloro-4-methylbenzonitrile?
5-acetyl-2-chloro-4-methylbenzonitrile has a molecular weight of 193.63 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-chloro-4-methylbenzonitrile is sourced from PubChem (CID 55255005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).