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

C11HCl7O2 — CID 10364389

IUPAC1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl
InChIInChI=1S/C11HCl7O2/c12-4-1-2(5(13)8(16)3(4)11(19)20)7(15)10(18)9(17)6(1)14/h(H,19,20)
InChIKeyBJUADVFZPBVFSH-UHFFFAOYSA-N
MW413.30 g/mol
LogP7.11
Rot. Bonds1

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

1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid (PubChem CID 10364389) has the molecular formula C11HCl7O2 and a molecular weight of 413.30 g/mol. Its IUPAC name is 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid
PubChem CID10364389
Molecular FormulaC11HCl7O2
Molecular Weight413.30 g/mol
Exact Mass409.78
IUPAC Name1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid
SMILESO=C(O)c1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl
InChIInChI=1S/C11HCl7O2/c12-4-1-2(5(13)8(16)3(4)11(19)20)7(15)10(18)9(17)6(1)14/h(H,19,20)
InChIKeyBJUADVFZPBVFSH-UHFFFAOYSA-N
XLogP7.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 57.11
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'}

Analyze 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid?
The IUPAC name of 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid (CID 10364389) is 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid.
What is the SMILES notation for 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid?
The canonical SMILES for 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid is O=C(O)c1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl.
What is the InChIKey of 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid?
The InChIKey is BJUADVFZPBVFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11HCl7O2/c12-4-1-2(5(13)8(16)3(4)11(19)20)7(15)10(18)9(17)6(1)14/h(H,19,20).
What are the key properties of 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid?
1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid has a molecular weight of 413.30 g/mol, XLogP of 7.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,6,7,8-heptachloronaphthalene-2-carboxylic acid is sourced from PubChem (CID 10364389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).