2-chloronaphthalene-1,4-dione

C10H5ClO2 — CID 12503870

IUPAC2-chloronaphthalene-1,4-dione
SMILESO=C1C=[13C](Cl)C(=O)c2ccccc21
InChIInChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H/i8+1
InChIKeyCCTJHVLTAJTPBV-VJJZLTLGSA-N
MW193.59 g/mol
LogP2.19
Rot. Bonds

About 2-chloronaphthalene-1,4-dione

2-chloronaphthalene-1,4-dione (PubChem CID 12503870) has the molecular formula C10H5ClO2 and a molecular weight of 193.59 g/mol. Its IUPAC name is 2-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloronaphthalene-1,4-dione
PubChem CID12503870
Molecular FormulaC10H5ClO2
Molecular Weight193.59 g/mol
Exact Mass193.00
IUPAC Name2-chloronaphthalene-1,4-dione
SMILESO=C1C=[13C](Cl)C(=O)c2ccccc21
InChIInChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H/i8+1
InChIKeyCCTJHVLTAJTPBV-VJJZLTLGSA-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 ≤ 500193.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloronaphthalene-1,4-dione?
The IUPAC name of 2-chloronaphthalene-1,4-dione (CID 12503870) 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=[13C](Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-chloronaphthalene-1,4-dione?
The InChIKey is CCTJHVLTAJTPBV-VJJZLTLGSA-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/i8+1.
What are the key properties of 2-chloronaphthalene-1,4-dione?
2-chloronaphthalene-1,4-dione has a molecular weight of 193.59 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 12503870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).