2-acetyl-3-chloro-4-methoxybenzonitrile

C10H8ClNO2 — CID 171003277

IUPAC2-acetyl-3-chloro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C(C)=O)c1Cl
InChIInChI=1S/C10H8ClNO2/c1-6(13)9-7(5-12)3-4-8(14-2)10(9)11/h3-4H,1-2H3
InChIKeyBEFMRVILYVRSCU-UHFFFAOYSA-N
MW209.63 g/mol
LogP2.42
Rot. Bonds2

About 2-acetyl-3-chloro-4-methoxybenzonitrile

2-acetyl-3-chloro-4-methoxybenzonitrile (PubChem CID 171003277) has the molecular formula C10H8ClNO2 and a molecular weight of 209.63 g/mol. Its IUPAC name is 2-acetyl-3-chloro-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-chloro-4-methoxybenzonitrile
PubChem CID171003277
Molecular FormulaC10H8ClNO2
Molecular Weight209.63 g/mol
Exact Mass209.02
IUPAC Name2-acetyl-3-chloro-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C(C)=O)c1Cl
InChIInChI=1S/C10H8ClNO2/c1-6(13)9-7(5-12)3-4-8(14-2)10(9)11/h3-4H,1-2H3
InChIKeyBEFMRVILYVRSCU-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

2-acetyl-4-methoxy-3-nitrobenzonitrile
CID 131301575
1-(6-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022433
6-cyano-3-methoxy-2-methylbenzoyl chloride
CID 171026837
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
3-acetyl-2-chloro-4-(difluoromethoxy)benzonitrile
CID 171001218
2-(2-chloroacetyl)-3-iodo-4-methoxybenzonitrile
CID 171025544
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-cyano-2-fluoro-6-methoxybenzoyl chloride
CID 171022041
6-cyano-2-iodo-3-methoxybenzamide
CID 171025340
3-cyano-6-methoxy-2-methylbenzamide
CID 171026852
2-(aminomethyl)-6-cyano-3-methoxybenzoic acid
CID 134651893

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-chloro-4-methoxybenzonitrile?
The IUPAC name of 2-acetyl-3-chloro-4-methoxybenzonitrile (CID 171003277) is 2-acetyl-3-chloro-4-methoxybenzonitrile.
What is the SMILES notation for 2-acetyl-3-chloro-4-methoxybenzonitrile?
The canonical SMILES for 2-acetyl-3-chloro-4-methoxybenzonitrile is COc1ccc(C#N)c(C(C)=O)c1Cl.
What is the InChIKey of 2-acetyl-3-chloro-4-methoxybenzonitrile?
The InChIKey is BEFMRVILYVRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2/c1-6(13)9-7(5-12)3-4-8(14-2)10(9)11/h3-4H,1-2H3.
What are the key properties of 2-acetyl-3-chloro-4-methoxybenzonitrile?
2-acetyl-3-chloro-4-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 2-acetyl-3-chloro-4-methoxybenzonitrile is sourced from PubChem (CID 171003277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).