3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid

C12H4Cl6O2 — CID 57039695

IUPAC3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid
SMILESCc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1C(=O)O
InChIInChI=1S/C12H4Cl6O2/c1-2-3(12(19)20)4-5(8(15)6(2)13)9(16)11(18)10(17)7(4)14/h1H3,(H,19,20)
InChIKeyGPTHCAABLFUYLS-UHFFFAOYSA-N
MW392.88 g/mol
LogP6.77
Rot. Bonds1

About 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid

3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid (PubChem CID 57039695) has the molecular formula C12H4Cl6O2 and a molecular weight of 392.88 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid
PubChem CID57039695
Molecular FormulaC12H4Cl6O2
Molecular Weight392.88 g/mol
Exact Mass389.83
IUPAC Name3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid
SMILESCc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1C(=O)O
InChIInChI=1S/C12H4Cl6O2/c1-2-3(12(19)20)4-5(8(15)6(2)13)9(16)11(18)10(17)7(4)14/h1H3,(H,19,20)
InChIKeyGPTHCAABLFUYLS-UHFFFAOYSA-N
XLogP6.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.88
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-2,4,6-trimethylbenzoic acid
CID 82645725
2,5-dichloro-3,4,6-trimethylbenzoic acid
CID 20648398
2,3,5,8-tetrachloronaphthalene-1,4,6,7-tetracarboxylic acid
CID 174715214
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
bis(3,4,5,6-tetrachlorophthalic acid);zirconium
CID 20995095
bis(3,4,5,6-tetrachlorophthalic acid);hydrate
CID 155487673
5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 150496743
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489
3,5-dichloro-2,6-dimethoxy-4-methylbenzoic acid
CID 13202156
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668
3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid
CID 170987477

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid?
The IUPAC name of 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid (CID 57039695) is 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid?
The canonical SMILES for 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid is Cc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1C(=O)O.
What is the InChIKey of 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid?
The InChIKey is GPTHCAABLFUYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6O2/c1-2-3(12(19)20)4-5(8(15)6(2)13)9(16)11(18)10(17)7(4)14/h1H3,(H,19,20).
What are the key properties of 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid?
3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid has a molecular weight of 392.88 g/mol, XLogP of 6.77, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 57039695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).