2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile

C12H12ClNO2 — CID 131609432

IUPAC2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
SMILESCOc1ccc(CC#N)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H12ClNO2/c1-8(15)12(13)11-7-10(16-2)4-3-9(11)5-6-14/h3-4,7,12H,5H2,1-2H3
InChIKeyIDYBVKSHUJDUEX-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.63
Rot. Bonds4

About 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile

2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile (PubChem CID 131609432) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
PubChem CID131609432
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
SMILESCOc1ccc(CC#N)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H12ClNO2/c1-8(15)12(13)11-7-10(16-2)4-3-9(11)5-6-14/h3-4,7,12H,5H2,1-2H3
InChIKeyIDYBVKSHUJDUEX-UHFFFAOYSA-N
XLogP2.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136
1-chloro-1-(2-hydroxy-5-methoxyphenyl)propan-2-one
CID 131010117
2-[2-(2-bromopropanoyl)-5-methoxyphenyl]acetonitrile
CID 170838148
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
2-(4-methoxy-2-propan-2-ylphenyl)acetic acid
CID 82054161
2-[2-(1-chloro-2-oxopropyl)-6-sulfanylphenyl]acetonitrile
CID 170837661
2-[4-(difluoromethoxy)-2-propan-2-ylphenyl]acetonitrile
CID 151460723
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
(1S)-1-chloro-1-(4-methoxyphenyl)propan-2-one
CID 86318456
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile?
The IUPAC name of 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile (CID 131609432) is 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile is COc1ccc(CC#N)c(C(Cl)C(C)=O)c1.
What is the InChIKey of 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile?
The InChIKey is IDYBVKSHUJDUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-8(15)12(13)11-7-10(16-2)4-3-9(11)5-6-14/h3-4,7,12H,5H2,1-2H3.
What are the key properties of 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile?
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile is sourced from PubChem (CID 131609432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).