2-chloronaphthalene-1,4-dione

C10H5ClO2 — CID 13891

IUPAC2-chloronaphthalene-1,4-dione
SMILESO=C1C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
InChIKeyCCTJHVLTAJTPBV-UHFFFAOYSA-N
MW192.60 g/mol
LogP2.19
Rot. Bonds

About 2-chloronaphthalene-1,4-dione

2-chloronaphthalene-1,4-dione (PubChem CID 13891) has the molecular formula C10H5ClO2 and a molecular weight of 192.60 g/mol. Its IUPAC name is 2-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloronaphthalene-1,4-dione
PubChem CID13891
Molecular FormulaC10H5ClO2
Molecular Weight192.60 g/mol
Exact Mass192.00
IUPAC Name2-chloronaphthalene-1,4-dione
SMILESO=C1C=C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
InChIKeyCCTJHVLTAJTPBV-UHFFFAOYSA-N
XLogP2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-chloronaphthalene-1,4-dione 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 2-chloronaphthalene-1,4-dione?
The IUPAC name of 2-chloronaphthalene-1,4-dione (CID 13891) is 2-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-chloronaphthalene-1,4-dione is O=C1C=C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-chloronaphthalene-1,4-dione?
The InChIKey is CCTJHVLTAJTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H.
What are the key properties of 2-chloronaphthalene-1,4-dione?
2-chloronaphthalene-1,4-dione has a molecular weight of 192.60 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloronaphthalene-1,4-dione is sourced from PubChem (CID 13891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).