5-(2-bromo-4-methylphenyl)phenanthridin-6-one

C20H14BrNO — CID 13139082

IUPAC5-(2-bromo-4-methylphenyl)phenanthridin-6-one
SMILESCc1ccc(-n2c(=O)c3ccccc3c3ccccc32)c(Br)c1
InChIInChI=1S/C20H14BrNO/c1-13-10-11-19(17(21)12-13)22-18-9-5-4-7-15(18)14-6-2-3-8-16(14)20(22)23/h2-12H,1H3
InChIKeyRXWTWQSGXLLZGP-UHFFFAOYSA-N
MW364.24 g/mol
LogP5.21
Rot. Bonds1

About 5-(2-bromo-4-methylphenyl)phenanthridin-6-one

5-(2-bromo-4-methylphenyl)phenanthridin-6-one (PubChem CID 13139082) has the molecular formula C20H14BrNO and a molecular weight of 364.24 g/mol. Its IUPAC name is 5-(2-bromo-4-methylphenyl)phenanthridin-6-one.

Molecular Properties

Compound Name5-(2-bromo-4-methylphenyl)phenanthridin-6-one
PubChem CID13139082
Molecular FormulaC20H14BrNO
Molecular Weight364.24 g/mol
Exact Mass363.03
IUPAC Name5-(2-bromo-4-methylphenyl)phenanthridin-6-one
SMILESCc1ccc(-n2c(=O)c3ccccc3c3ccccc32)c(Br)c1
InChIInChI=1S/C20H14BrNO/c1-13-10-11-19(17(21)12-13)22-18-9-5-4-7-15(18)14-6-2-3-8-16(14)20(22)23/h2-12H,1H3
InChIKeyRXWTWQSGXLLZGP-UHFFFAOYSA-N
XLogP5.21
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.24
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylphenyl)phenanthridin-6-one?
The IUPAC name of 5-(2-bromo-4-methylphenyl)phenanthridin-6-one (CID 13139082) is 5-(2-bromo-4-methylphenyl)phenanthridin-6-one.
What is the SMILES notation for 5-(2-bromo-4-methylphenyl)phenanthridin-6-one?
The canonical SMILES for 5-(2-bromo-4-methylphenyl)phenanthridin-6-one is Cc1ccc(-n2c(=O)c3ccccc3c3ccccc32)c(Br)c1.
What is the InChIKey of 5-(2-bromo-4-methylphenyl)phenanthridin-6-one?
The InChIKey is RXWTWQSGXLLZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO/c1-13-10-11-19(17(21)12-13)22-18-9-5-4-7-15(18)14-6-2-3-8-16(14)20(22)23/h2-12H,1H3.
What are the key properties of 5-(2-bromo-4-methylphenyl)phenanthridin-6-one?
5-(2-bromo-4-methylphenyl)phenanthridin-6-one has a molecular weight of 364.24 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylphenyl)phenanthridin-6-one is sourced from PubChem (CID 13139082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).