2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid

C11H10ClNO3 — CID 131393292

IUPAC2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
SMILESCOc1c(CCl)ccc(C#N)c1CC(=O)O
InChIInChI=1S/C11H10ClNO3/c1-16-11-7(5-12)2-3-8(6-13)9(11)4-10(14)15/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyFZJZVSQQWSUTIO-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.93
Rot. Bonds4

About 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid

2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid (PubChem CID 131393292) has the molecular formula C11H10ClNO3 and a molecular weight of 239.66 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
PubChem CID131393292
Molecular FormulaC11H10ClNO3
Molecular Weight239.66 g/mol
Exact Mass239.03
IUPAC Name2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid
SMILESCOc1c(CCl)ccc(C#N)c1CC(=O)O
InChIInChI=1S/C11H10ClNO3/c1-16-11-7(5-12)2-3-8(6-13)9(11)4-10(14)15/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyFZJZVSQQWSUTIO-UHFFFAOYSA-N
XLogP1.93
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-6-cyano-2-methoxyphenyl)acetic acid
CID 131336345
2-(6-bromo-3-cyano-2-methoxyphenyl)acetic acid
CID 131336357
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-[2-chloro-3-(chloromethyl)-4-cyanophenyl]acetic acid
CID 131469105
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
2-[6-chloro-2-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131479799
2-(3-cyano-2,6-diethylphenyl)acetic acid
CID 135742920
2-[2-(chloromethyl)-6-cyano-3-fluorophenyl]acetic acid
CID 131291088
2-[2-bromo-3-(bromomethyl)-6-cyanophenyl]acetic acid
CID 131471476
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
CID 131521523
2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid (CID 131393292) is 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid is COc1c(CCl)ccc(C#N)c1CC(=O)O.
What is the InChIKey of 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid?
The InChIKey is FZJZVSQQWSUTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3/c1-16-11-7(5-12)2-3-8(6-13)9(11)4-10(14)15/h2-3H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid?
2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid has a molecular weight of 239.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-6-cyano-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 131393292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).