2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile

C12H12ClNO2 — CID 131325053

IUPAC2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H12ClNO2/c1-3-16-10-5-4-9(7-14)11(6-10)12(13)8(2)15/h4-6,12H,3H2,1-2H3
InChIKeySDFVSZVJAXNNNT-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.83
Rot. Bonds4

About 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile

2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile (PubChem CID 131325053) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
PubChem CID131325053
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
SMILESCCOc1ccc(C#N)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C12H12ClNO2/c1-3-16-10-5-4-9(7-14)11(6-10)12(13)8(2)15/h4-6,12H,3H2,1-2H3
InChIKeySDFVSZVJAXNNNT-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
2-cyano-5-ethoxybenzenesulfonyl chloride
CID 71318479
2-(1-chloro-2-oxopropyl)-5-methylbenzonitrile
CID 130780171
2-[2-(1-chloro-2-oxopropyl)-4-methoxyphenyl]acetonitrile
CID 131609432
4-ethoxy-2-propan-2-yloxybenzonitrile
CID 22721205
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
2-acetyl-3-chloro-5-ethoxybenzonitrile
CID 171001379
2-amino-3-(1-chloro-2-oxopropyl)benzonitrile
CID 130779131
4-(2-chloro-4-ethoxyphenyl)-2-hydroxybenzonitrile
CID 53220179

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile (CID 131325053) is 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile is CCOc1ccc(C#N)c(C(Cl)C(C)=O)c1.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile?
The InChIKey is SDFVSZVJAXNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-3-16-10-5-4-9(7-14)11(6-10)12(13)8(2)15/h4-6,12H,3H2,1-2H3.
What are the key properties of 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile?
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile is sourced from PubChem (CID 131325053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).