5-chloro-2-methoxycarbonylbenzoic acid

C9H7ClO4 — CID 91622816

IUPAC5-chloro-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClO4/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyAWKCIMBRHSKQKC-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.82
Rot. Bonds2

About 5-chloro-2-methoxycarbonylbenzoic acid

5-chloro-2-methoxycarbonylbenzoic acid (PubChem CID 91622816) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 5-chloro-2-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxycarbonylbenzoic acid
PubChem CID91622816
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name5-chloro-2-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClO4/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyAWKCIMBRHSKQKC-UHFFFAOYSA-N
XLogP1.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxycarbonylbenzoic acid?
The IUPAC name of 5-chloro-2-methoxycarbonylbenzoic acid (CID 91622816) is 5-chloro-2-methoxycarbonylbenzoic acid.
What is the SMILES notation for 5-chloro-2-methoxycarbonylbenzoic acid?
The canonical SMILES for 5-chloro-2-methoxycarbonylbenzoic acid is COC(=O)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxycarbonylbenzoic acid?
The InChIKey is AWKCIMBRHSKQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-14-9(13)6-3-2-5(10)4-7(6)8(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of 5-chloro-2-methoxycarbonylbenzoic acid?
5-chloro-2-methoxycarbonylbenzoic acid has a molecular weight of 214.60 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxycarbonylbenzoic acid is sourced from PubChem (CID 91622816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).