2-chloro-4H-anthracene-1,3-dione

C14H9ClO2 — CID 18401951

IUPAC2-chloro-4H-anthracene-1,3-dione
SMILESO=C1Cc2cc3ccccc3cc2C(=O)C1Cl
InChIInChI=1S/C14H9ClO2/c15-13-12(16)7-10-5-8-3-1-2-4-9(8)6-11(10)14(13)17/h1-6,13H,7H2
InChIKeySBTLUXLDDLTYNZ-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.76
Rot. Bonds

About 2-chloro-4H-anthracene-1,3-dione

2-chloro-4H-anthracene-1,3-dione (PubChem CID 18401951) has the molecular formula C14H9ClO2 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-chloro-4H-anthracene-1,3-dione.

Molecular Properties

Compound Name2-chloro-4H-anthracene-1,3-dione
PubChem CID18401951
Molecular FormulaC14H9ClO2
Molecular Weight244.68 g/mol
Exact Mass244.03
IUPAC Name2-chloro-4H-anthracene-1,3-dione
SMILESO=C1Cc2cc3ccccc3cc2C(=O)C1Cl
InChIInChI=1S/C14H9ClO2/c15-13-12(16)7-10-5-8-3-1-2-4-9(8)6-11(10)14(13)17/h1-6,13H,7H2
InChIKeySBTLUXLDDLTYNZ-UHFFFAOYSA-N
XLogP2.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4H-anthracene-1,3-dione?
The IUPAC name of 2-chloro-4H-anthracene-1,3-dione (CID 18401951) is 2-chloro-4H-anthracene-1,3-dione.
What is the SMILES notation for 2-chloro-4H-anthracene-1,3-dione?
The canonical SMILES for 2-chloro-4H-anthracene-1,3-dione is O=C1Cc2cc3ccccc3cc2C(=O)C1Cl.
What is the InChIKey of 2-chloro-4H-anthracene-1,3-dione?
The InChIKey is SBTLUXLDDLTYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO2/c15-13-12(16)7-10-5-8-3-1-2-4-9(8)6-11(10)14(13)17/h1-6,13H,7H2.
What are the key properties of 2-chloro-4H-anthracene-1,3-dione?
2-chloro-4H-anthracene-1,3-dione has a molecular weight of 244.68 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4H-anthracene-1,3-dione is sourced from PubChem (CID 18401951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).