2-chloro-3-methoxyterephthalic acid

C9H7ClO5 — CID 126601706

IUPAC2-chloro-3-methoxyterephthalic acid
SMILESCOc1c(C(=O)O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C9H7ClO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeySBLROOYWXYIDGF-UHFFFAOYSA-N
MW230.60 g/mol
LogP1.75
Rot. Bonds3

About 2-chloro-3-methoxyterephthalic acid

2-chloro-3-methoxyterephthalic acid (PubChem CID 126601706) has the molecular formula C9H7ClO5 and a molecular weight of 230.60 g/mol. Its IUPAC name is 2-chloro-3-methoxyterephthalic acid.

Molecular Properties

Compound Name2-chloro-3-methoxyterephthalic acid
PubChem CID126601706
Molecular FormulaC9H7ClO5
Molecular Weight230.60 g/mol
Exact Mass230.00
IUPAC Name2-chloro-3-methoxyterephthalic acid
SMILESCOc1c(C(=O)O)ccc(C(=O)O)c1Cl
InChIInChI=1S/C9H7ClO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeySBLROOYWXYIDGF-UHFFFAOYSA-N
XLogP1.75
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.60
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-borono-2-chloro-3-methoxybenzoic acid
CID 164895651
2-chloro-4-cyano-3-methoxybenzoic acid
CID 119007461
3-amino-4-chloro-2-methoxybenzoic acid
CID 84670289
4-butyl-3-chloro-2-methoxybenzoic acid
CID 54291351
2-hydroxy-3-methoxyterephthalic acid
CID 150906363
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654
2-amino-3-methoxyterephthalic acid
CID 132516468
azane;2,3-dichlorobenzoic acid;3,4,5-trichloro-2-methoxybenzoic acid
CID 146291081
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
3-hydroxy-2,4-dimethoxybenzoic acid
CID 20533708
5-chloro-4-methoxy-6-methylpyridine-3-carboxylic acid
CID 91254226
4-chloro-5-methoxy-6-methylpyridine-3-carboxylic acid
CID 22937797

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxyterephthalic acid?
The IUPAC name of 2-chloro-3-methoxyterephthalic acid (CID 126601706) is 2-chloro-3-methoxyterephthalic acid.
What is the SMILES notation for 2-chloro-3-methoxyterephthalic acid?
The canonical SMILES for 2-chloro-3-methoxyterephthalic acid is COc1c(C(=O)O)ccc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-3-methoxyterephthalic acid?
The InChIKey is SBLROOYWXYIDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO5/c1-15-7-5(9(13)14)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-chloro-3-methoxyterephthalic acid?
2-chloro-3-methoxyterephthalic acid has a molecular weight of 230.60 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxyterephthalic acid is sourced from PubChem (CID 126601706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).