N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide

C13H8BrN3O2 — CID 135838161

IUPACN-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide
SMILESO=CNc1nc2ccc3ccc(Br)cc3c2c(=O)[nH]1
InChIInChI=1S/C13H8BrN3O2/c14-8-3-1-7-2-4-10-11(9(7)5-8)12(19)17-13(16-10)15-6-18/h1-6H,(H2,15,16,17,18,19)
InChIKeyYYJRXIPLSQTGRP-UHFFFAOYSA-N
MW318.13 g/mol
LogP2.41
Rot. Bonds2

About N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide

N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide (PubChem CID 135838161) has the molecular formula C13H8BrN3O2 and a molecular weight of 318.13 g/mol. Its IUPAC name is N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide.

Molecular Properties

Compound NameN-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide
PubChem CID135838161
Molecular FormulaC13H8BrN3O2
Molecular Weight318.13 g/mol
Exact Mass316.98
IUPAC NameN-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide
SMILESO=CNc1nc2ccc3ccc(Br)cc3c2c(=O)[nH]1
InChIInChI=1S/C13H8BrN3O2/c14-8-3-1-7-2-4-10-11(9(7)5-8)12(19)17-13(16-10)15-6-18/h1-6H,(H2,15,16,17,18,19)
InChIKeyYYJRXIPLSQTGRP-UHFFFAOYSA-N
XLogP2.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide?
The IUPAC name of N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide (CID 135838161) is N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide.
What is the SMILES notation for N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide?
The canonical SMILES for N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide is O=CNc1nc2ccc3ccc(Br)cc3c2c(=O)[nH]1.
What is the InChIKey of N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide?
The InChIKey is YYJRXIPLSQTGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O2/c14-8-3-1-7-2-4-10-11(9(7)5-8)12(19)17-13(16-10)15-6-18/h1-6H,(H2,15,16,17,18,19).
What are the key properties of N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide?
N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide has a molecular weight of 318.13 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide is sourced from PubChem (CID 135838161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).