2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile

C13H14ClNO3 — CID 112511045

IUPAC2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
SMILESCOCCC(=O)C(C#N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-17-6-5-12(16)10(8-15)9-3-4-13(18-2)11(14)7-9/h3-4,7,10H,5-6H2,1-2H3
InChIKeyHZYHMUKGICASFE-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.56
Rot. Bonds6

About 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile

2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile (PubChem CID 112511045) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
PubChem CID112511045
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
SMILESCOCCC(=O)C(C#N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H14ClNO3/c1-17-6-5-12(16)10(8-15)9-3-4-13(18-2)11(14)7-9/h3-4,7,10H,5-6H2,1-2H3
InChIKeyHZYHMUKGICASFE-UHFFFAOYSA-N
XLogP2.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-5-methoxy-3-oxopentanenitrile
CID 43156915
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(3-fluoro-4-methoxyphenyl)-3-oxopentanenitrile
CID 82114447
2-(3,4-dichlorophenyl)-3-oxoundecanenitrile
CID 65427682
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
2-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 65026801
(2R)-2-(4-chlorophenyl)-4-methoxy-3-oxobutanenitrile
CID 41137891
2-cyano-2-(3-ethyl-4-methoxyphenyl)acetic acid
CID 82114135
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 106687432
4-cyclobutyl-2-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 103163888
5-amino-5-(3-chloro-4-methoxyphenyl)pentanamide
CID 54927664

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile (CID 112511045) is 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile is COCCC(=O)C(C#N)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile?
The InChIKey is HZYHMUKGICASFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-17-6-5-12(16)10(8-15)9-3-4-13(18-2)11(14)7-9/h3-4,7,10H,5-6H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile?
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile has a molecular weight of 267.71 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile is sourced from PubChem (CID 112511045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).