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

C11H10ClNO2 — CID 131521523

IUPAC2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
SMILESCc1ccc(CCl)c(CC(=O)O)c1C#N
InChIInChI=1S/C11H10ClNO2/c1-7-2-3-8(5-12)9(4-11(14)15)10(7)6-13/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyWYKDAIUSRAXVNC-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.23
Rot. Bonds3

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

2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid (PubChem CID 131521523) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
PubChem CID131521523
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid
SMILESCc1ccc(CCl)c(CC(=O)O)c1C#N
InChIInChI=1S/C11H10ClNO2/c1-7-2-3-8(5-12)9(4-11(14)15)10(7)6-13/h2-3H,4-5H2,1H3,(H,14,15)
InChIKeyWYKDAIUSRAXVNC-UHFFFAOYSA-N
XLogP2.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(chloromethyl)-2-cyano-6-methylphenyl]acetic acid
CID 131589818
2-[3-(chloromethyl)-2-cyano-6-hydroxyphenyl]acetic acid
CID 131262539
2-(2-cyano-3,6-diethylphenyl)acetic acid
CID 119014105
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
2-[6-(chloromethyl)-3-cyano-2-sulfanylphenyl]acetic acid
CID 134640354
2-[2-bromo-6-(chloromethyl)-3-cyanophenyl]acetic acid
CID 131555683
2-(hydroxymethyl)-3,6-dimethylbenzonitrile
CID 171015618
2-[2-(chloromethyl)-4-cyano-3-methylphenyl]acetic acid
CID 131595590
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
2-[2-(chloromethyl)-3-cyano-4-fluorophenyl]acetic acid
CID 131291095
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
2-(chloromethyl)-3-iodo-6-methylbenzonitrile
CID 171019861

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid?
The IUPAC name of 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid (CID 131521523) is 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid is Cc1ccc(CCl)c(CC(=O)O)c1C#N.
What is the InChIKey of 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid?
The InChIKey is WYKDAIUSRAXVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-7-2-3-8(5-12)9(4-11(14)15)10(7)6-13/h2-3H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid?
2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid has a molecular weight of 223.66 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-2-cyano-3-methylphenyl]acetic acid is sourced from PubChem (CID 131521523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).