4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid

C13H9ClO4 — CID 139948377

IUPAC4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc2c(Cl)cc(C(=O)O)cc12
InChIInChI=1S/C13H9ClO4/c1-6-2-7(12(15)16)4-10-9(6)3-8(13(17)18)5-11(10)14/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyFZRJLUVKHKAMPC-UHFFFAOYSA-N
MW264.66 g/mol
LogP3.20
Rot. Bonds2

About 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid

4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid (PubChem CID 139948377) has the molecular formula C13H9ClO4 and a molecular weight of 264.66 g/mol. Its IUPAC name is 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
PubChem CID139948377
Molecular FormulaC13H9ClO4
Molecular Weight264.66 g/mol
Exact Mass264.02
IUPAC Name4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
SMILESCc1cc(C(=O)O)cc2c(Cl)cc(C(=O)O)cc12
InChIInChI=1S/C13H9ClO4/c1-6-2-7(12(15)16)4-10-9(6)3-8(13(17)18)5-11(10)14/h2-5H,1H3,(H,15,16)(H,17,18)
InChIKeyFZRJLUVKHKAMPC-UHFFFAOYSA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.66
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 139991127
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sodium 3,4,5-trichlorobenzoic acid
CID 155920302
3,5-dichloro-4-(tribromomethylsulfonyl)benzoic acid
CID 22887809
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-chloro-4-cyclopentyloxy-5-methoxybenzoic acid
CID 894048
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
3-chloro-4-methoxy-5-(trifluoromethyl)benzoic acid
CID 67041821
6-hydroxy-4,7-dimethylnaphthalene-2-carboxylic acid
CID 155685951
3,7-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83945973
3-chloro-4-ethoxy-5-fluorobenzoic acid
CID 46737656

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid?
The IUPAC name of 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid (CID 139948377) is 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid.
What is the SMILES notation for 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid?
The canonical SMILES for 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid is Cc1cc(C(=O)O)cc2c(Cl)cc(C(=O)O)cc12.
What is the InChIKey of 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid?
The InChIKey is FZRJLUVKHKAMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4/c1-6-2-7(12(15)16)4-10-9(6)3-8(13(17)18)5-11(10)14/h2-5H,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid?
4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid has a molecular weight of 264.66 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid is sourced from PubChem (CID 139948377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).