3-chloronaphthalene-1,2-dione

C10H5ClO2 — CID 11116887

IUPAC3-chloronaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C=C1Cl
InChIInChI=1S/C10H5ClO2/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-5H
InChIKeyMEMRDSMVFLMGRE-UHFFFAOYSA-N
MW192.60 g/mol
LogP2.03
Rot. Bonds

About 3-chloronaphthalene-1,2-dione

3-chloronaphthalene-1,2-dione (PubChem CID 11116887) has the molecular formula C10H5ClO2 and a molecular weight of 192.60 g/mol. Its IUPAC name is 3-chloronaphthalene-1,2-dione.

Molecular Properties

Compound Name3-chloronaphthalene-1,2-dione
PubChem CID11116887
Molecular FormulaC10H5ClO2
Molecular Weight192.60 g/mol
Exact Mass192.00
IUPAC Name3-chloronaphthalene-1,2-dione
SMILESO=C1C(=O)c2ccccc2C=C1Cl
InChIInChI=1S/C10H5ClO2/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-5H
InChIKeyMEMRDSMVFLMGRE-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloronaphthalene-1,2-dione?
The IUPAC name of 3-chloronaphthalene-1,2-dione (CID 11116887) is 3-chloronaphthalene-1,2-dione.
What is the SMILES notation for 3-chloronaphthalene-1,2-dione?
The canonical SMILES for 3-chloronaphthalene-1,2-dione is O=C1C(=O)c2ccccc2C=C1Cl.
What is the InChIKey of 3-chloronaphthalene-1,2-dione?
The InChIKey is MEMRDSMVFLMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClO2/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-5H.
What are the key properties of 3-chloronaphthalene-1,2-dione?
3-chloronaphthalene-1,2-dione has a molecular weight of 192.60 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloronaphthalene-1,2-dione is sourced from PubChem (CID 11116887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).