4-acetyl-2-chloro-5-methoxybenzonitrile

C10H8ClNO2 — CID 171002547

IUPAC4-acetyl-2-chloro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(Cl)cc1C(C)=O
InChIInChI=1S/C10H8ClNO2/c1-6(13)8-4-9(11)7(5-12)3-10(8)14-2/h3-4H,1-2H3
InChIKeyZOONEARAXYWHPJ-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.42
Rot. Bonds2

About 4-acetyl-2-chloro-5-methoxybenzonitrile

4-acetyl-2-chloro-5-methoxybenzonitrile (PubChem CID 171002547) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 4-acetyl-2-chloro-5-methoxybenzonitrile.

Molecular Properties

Compound Name4-acetyl-2-chloro-5-methoxybenzonitrile
PubChem CID171002547
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name4-acetyl-2-chloro-5-methoxybenzonitrile
SMILESCOc1cc(C#N)c(Cl)cc1C(C)=O
InChIInChI=1S/C10H8ClNO2/c1-6(13)8-4-9(11)7(5-12)3-10(8)14-2/h3-4H,1-2H3
InChIKeyZOONEARAXYWHPJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
1-[5-chloro-2-methoxy-4-(methoxymethyl)phenyl]ethanone
CID 83893411
4-acetyl-3-methoxybenzonitrile
CID 70047109
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
4-chloro-5-cyano-2-methoxy-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 70423679
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-chloro-5-methoxybenzonitrile?
The IUPAC name of 4-acetyl-2-chloro-5-methoxybenzonitrile (CID 171002547) is 4-acetyl-2-chloro-5-methoxybenzonitrile.
What is the SMILES notation for 4-acetyl-2-chloro-5-methoxybenzonitrile?
The canonical SMILES for 4-acetyl-2-chloro-5-methoxybenzonitrile is COc1cc(C#N)c(Cl)cc1C(C)=O.
What is the InChIKey of 4-acetyl-2-chloro-5-methoxybenzonitrile?
The InChIKey is ZOONEARAXYWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6(13)8-4-9(11)7(5-12)3-10(8)14-2/h3-4H,1-2H3.
What are the key properties of 4-acetyl-2-chloro-5-methoxybenzonitrile?
4-acetyl-2-chloro-5-methoxybenzonitrile has a molecular weight of 209.63 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-chloro-5-methoxybenzonitrile is sourced from PubChem (CID 171002547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).