5-(4-bromobutyl)phenanthridin-6-one

C17H16BrNO — CID 19382417

IUPAC5-(4-bromobutyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2ccccc2n1CCCCBr
InChIInChI=1S/C17H16BrNO/c18-11-5-6-12-19-16-10-4-3-8-14(16)13-7-1-2-9-15(13)17(19)20/h1-4,7-10H,5-6,11-12H2
InChIKeyGUBQTLVVAYBJPP-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.33
Rot. Bonds4

About 5-(4-bromobutyl)phenanthridin-6-one

5-(4-bromobutyl)phenanthridin-6-one (PubChem CID 19382417) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 5-(4-bromobutyl)phenanthridin-6-one.

Molecular Properties

Compound Name5-(4-bromobutyl)phenanthridin-6-one
PubChem CID19382417
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name5-(4-bromobutyl)phenanthridin-6-one
SMILESO=c1c2ccccc2c2ccccc2n1CCCCBr
InChIInChI=1S/C17H16BrNO/c18-11-5-6-12-19-16-10-4-3-8-14(16)13-7-1-2-9-15(13)17(19)20/h1-4,7-10H,5-6,11-12H2
InChIKeyGUBQTLVVAYBJPP-UHFFFAOYSA-N
XLogP4.33
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutyl)phenanthridin-6-one?
The IUPAC name of 5-(4-bromobutyl)phenanthridin-6-one (CID 19382417) is 5-(4-bromobutyl)phenanthridin-6-one.
What is the SMILES notation for 5-(4-bromobutyl)phenanthridin-6-one?
The canonical SMILES for 5-(4-bromobutyl)phenanthridin-6-one is O=c1c2ccccc2c2ccccc2n1CCCCBr.
What is the InChIKey of 5-(4-bromobutyl)phenanthridin-6-one?
The InChIKey is GUBQTLVVAYBJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-11-5-6-12-19-16-10-4-3-8-14(16)13-7-1-2-9-15(13)17(19)20/h1-4,7-10H,5-6,11-12H2.
What are the key properties of 5-(4-bromobutyl)phenanthridin-6-one?
5-(4-bromobutyl)phenanthridin-6-one has a molecular weight of 330.23 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobutyl)phenanthridin-6-one is sourced from PubChem (CID 19382417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).