4-chloro-2-methoxy-3-methylbenzoic acid

C9H9ClO3 — CID 53430675

IUPAC4-chloro-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C(=O)O)ccc(Cl)c1C
InChIInChI=1S/C9H9ClO3/c1-5-7(10)4-3-6(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12)
InChIKeyLWKABWCCWNBZGO-UHFFFAOYSA-N
MW200.62 g/mol
LogP2.36
Rot. Bonds2

About 4-chloro-2-methoxy-3-methylbenzoic acid

4-chloro-2-methoxy-3-methylbenzoic acid (PubChem CID 53430675) has the molecular formula C9H9ClO3 and a molecular weight of 200.62 g/mol. Its IUPAC name is 4-chloro-2-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-methoxy-3-methylbenzoic acid
PubChem CID53430675
Molecular FormulaC9H9ClO3
Molecular Weight200.62 g/mol
Exact Mass200.02
IUPAC Name4-chloro-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C(=O)O)ccc(Cl)c1C
InChIInChI=1S/C9H9ClO3/c1-5-7(10)4-3-6(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12)
InChIKeyLWKABWCCWNBZGO-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-3-methylbenzoic acid?
The IUPAC name of 4-chloro-2-methoxy-3-methylbenzoic acid (CID 53430675) is 4-chloro-2-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 4-chloro-2-methoxy-3-methylbenzoic acid?
The canonical SMILES for 4-chloro-2-methoxy-3-methylbenzoic acid is COc1c(C(=O)O)ccc(Cl)c1C.
What is the InChIKey of 4-chloro-2-methoxy-3-methylbenzoic acid?
The InChIKey is LWKABWCCWNBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3/c1-5-7(10)4-3-6(9(11)12)8(5)13-2/h3-4H,1-2H3,(H,11,12).
What are the key properties of 4-chloro-2-methoxy-3-methylbenzoic acid?
4-chloro-2-methoxy-3-methylbenzoic acid has a molecular weight of 200.62 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 53430675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).