2-(chloromethyl)-3-cyano-4-methoxybenzoic acid

C10H8ClNO3 — CID 131608616

IUPAC2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(CCl)c1C#N
InChIInChI=1S/C10H8ClNO3/c1-15-9-3-2-6(10(13)14)7(4-11)8(9)5-12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyYAGRDUZGKGKHDP-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.00
Rot. Bonds3

About 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid

2-(chloromethyl)-3-cyano-4-methoxybenzoic acid (PubChem CID 131608616) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
PubChem CID131608616
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(CCl)c1C#N
InChIInChI=1S/C10H8ClNO3/c1-15-9-3-2-6(10(13)14)7(4-11)8(9)5-12/h2-3H,4H2,1H3,(H,13,14)
InChIKeyYAGRDUZGKGKHDP-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

3-cyano-2-ethyl-4-methoxybenzoic acid
CID 131530269
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824
methyl 2-(chloromethyl)-3-cyano-4-hydroxybenzoate
CID 131458671
2-(chloromethyl)-4-cyano-3-ethylbenzoic acid
CID 131604240
methyl 4-bromo-2-(chloromethyl)-3-cyanobenzoate
CID 131554687
methyl 2-(chloromethyl)-3-cyano-4-sulfanylbenzoate
CID 134649545
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
3-(chloromethyl)-2-cyano-4-(difluoromethyl)benzoic acid
CID 131378688
methyl 2-(chloromethyl)-3-cyano-6-methoxybenzoate
CID 131374941
3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
CID 131524622
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid?
The IUPAC name of 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid (CID 131608616) is 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid.
What is the SMILES notation for 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid?
The canonical SMILES for 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(CCl)c1C#N.
What is the InChIKey of 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid?
The InChIKey is YAGRDUZGKGKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-15-9-3-2-6(10(13)14)7(4-11)8(9)5-12/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid?
2-(chloromethyl)-3-cyano-4-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 2-(chloromethyl)-3-cyano-4-methoxybenzoic acid is sourced from PubChem (CID 131608616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).