3-chlorophenanthrene-1,2-dione

C14H7ClO2 — CID 23205839

IUPAC3-chlorophenanthrene-1,2-dione
SMILESO=C1C(=O)c2ccc3ccccc3c2C=C1Cl
InChIInChI=1S/C14H7ClO2/c15-12-7-11-9-4-2-1-3-8(9)5-6-10(11)13(16)14(12)17/h1-7H
InChIKeyCXPOWKKGEAVUAY-UHFFFAOYSA-N
MW242.66 g/mol
LogP3.18
Rot. Bonds

About 3-chlorophenanthrene-1,2-dione

3-chlorophenanthrene-1,2-dione (PubChem CID 23205839) has the molecular formula C14H7ClO2 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-chlorophenanthrene-1,2-dione.

Molecular Properties

Compound Name3-chlorophenanthrene-1,2-dione
PubChem CID23205839
Molecular FormulaC14H7ClO2
Molecular Weight242.66 g/mol
Exact Mass242.01
IUPAC Name3-chlorophenanthrene-1,2-dione
SMILESO=C1C(=O)c2ccc3ccccc3c2C=C1Cl
InChIInChI=1S/C14H7ClO2/c15-12-7-11-9-4-2-1-3-8(9)5-6-10(11)13(16)14(12)17/h1-7H
InChIKeyCXPOWKKGEAVUAY-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 53.18
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-chlorophenanthrene-1,2-dione?
The IUPAC name of 3-chlorophenanthrene-1,2-dione (CID 23205839) is 3-chlorophenanthrene-1,2-dione.
What is the SMILES notation for 3-chlorophenanthrene-1,2-dione?
The canonical SMILES for 3-chlorophenanthrene-1,2-dione is O=C1C(=O)c2ccc3ccccc3c2C=C1Cl.
What is the InChIKey of 3-chlorophenanthrene-1,2-dione?
The InChIKey is CXPOWKKGEAVUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO2/c15-12-7-11-9-4-2-1-3-8(9)5-6-10(11)13(16)14(12)17/h1-7H.
What are the key properties of 3-chlorophenanthrene-1,2-dione?
3-chlorophenanthrene-1,2-dione has a molecular weight of 242.66 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorophenanthrene-1,2-dione is sourced from PubChem (CID 23205839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).