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

C10H8ClNO3 — CID 131524622

IUPAC3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
SMILESCOc1cc(CCl)c(C#N)c(C(=O)O)c1
InChIInChI=1S/C10H8ClNO3/c1-15-7-2-6(4-11)9(5-12)8(3-7)10(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyHUVRMINQEMIWMV-UHFFFAOYSA-N
MW225.63 g/mol
LogP2.00
Rot. Bonds3

About 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid

3-(chloromethyl)-2-cyano-5-methoxybenzoic acid (PubChem CID 131524622) has the molecular formula C10H8ClNO3 and a molecular weight of 225.63 g/mol. Its IUPAC name is 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
PubChem CID131524622
Molecular FormulaC10H8ClNO3
Molecular Weight225.63 g/mol
Exact Mass225.02
IUPAC Name3-(chloromethyl)-2-cyano-5-methoxybenzoic acid
SMILESCOc1cc(CCl)c(C#N)c(C(=O)O)c1
InChIInChI=1S/C10H8ClNO3/c1-15-7-2-6(4-11)9(5-12)8(3-7)10(13)14/h2-3H,4H2,1H3,(H,13,14)
InChIKeyHUVRMINQEMIWMV-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-(aminomethyl)-2-cyano-5-methoxybenzoic acid
CID 134651896
2-(chloromethyl)-6-iodo-4-methoxybenzonitrile
CID 171018685
4-(chloromethyl)-5-cyano-2-methoxybenzoic acid
CID 131530337
methyl 3-(chloromethyl)-2-cyano-5-fluorobenzoate
CID 131573959
5-chloro-2-cyano-3-ethylbenzoic acid
CID 130863050
4-(chloromethyl)-2-cyano-3-methylbenzoic acid
CID 130848817
2-acetyl-6-fluoro-4-methoxybenzonitrile
CID 131604971
2-(chloromethyl)-3-cyano-4-methoxybenzoic acid
CID 131608616
3-(hydroxymethyl)-5-methoxy-2-methylbenzoic acid
CID 141349379
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid?
The IUPAC name of 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid (CID 131524622) is 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid.
What is the SMILES notation for 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid?
The canonical SMILES for 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid is COc1cc(CCl)c(C#N)c(C(=O)O)c1.
What is the InChIKey of 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid?
The InChIKey is HUVRMINQEMIWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO3/c1-15-7-2-6(4-11)9(5-12)8(3-7)10(13)14/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid?
3-(chloromethyl)-2-cyano-5-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 3-(chloromethyl)-2-cyano-5-methoxybenzoic acid is sourced from PubChem (CID 131524622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).