4-(chloromethyl)-5-cyano-2-methoxybenzoic acid

C10H8ClNO3 — CID 131530337

IUPAC4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
SMILESCOc1cc(CCl)c(C#N)cc1C(=O)O
InChIInChI=1S/C10H8ClNO3/c1-15-9-3-6(4-11)7(5-12)2-8(9)10(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyOABAANRGQKMKCH-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.00
Rot. Bonds3

About 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid

4-(chloromethyl)-5-cyano-2-methoxybenzoic acid (PubChem CID 131530337) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
PubChem CID131530337
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
SMILESCOc1cc(CCl)c(C#N)cc1C(=O)O
InChIInChI=1S/C10H8ClNO3/c1-15-9-3-6(4-11)7(5-12)2-8(9)10(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyOABAANRGQKMKCH-UHFFFAOYSA-N
XLogP2.00
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.63
LogP ≤ 52.00
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

methyl 5-(chloromethyl)-4-cyano-2-methoxybenzoate
CID 131373859
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047
methyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134613373
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
5-(chloromethyl)-4-cyano-2-sulfanylbenzoic acid
CID 130868489
methyl 5-(chloromethyl)-2-cyano-4-methoxybenzoate
CID 131373857
methyl 2-bromo-5-(chloromethyl)-4-cyanobenzoate
CID 131273051
ethyl 5-cyano-4-ethyl-2-methoxybenzoate
CID 134614242
3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
CID 131524622
5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
CID 159510028
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
2-amino-5-(2-chloroacetyl)-4-methoxybenzonitrile
CID 171013240

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid?
The IUPAC name of 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid (CID 131530337) is 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid.
What is the SMILES notation for 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid?
The canonical SMILES for 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid is COc1cc(CCl)c(C#N)cc1C(=O)O.
What is the InChIKey of 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid?
The InChIKey is OABAANRGQKMKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-15-9-3-6(4-11)7(5-12)2-8(9)10(13)14/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid?
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid has a molecular weight of 225.63 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-cyano-2-methoxybenzoic acid is sourced from PubChem (CID 131530337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).