3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one

C15H9BrFN3O3 — CID 55733371

IUPAC3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H9BrFN3O3/c16-12-5-9(1-4-13(12)17)7-19-8-18-14-6-10(20(22)23)2-3-11(14)15(19)21/h1-6,8H,7H2
InChIKeyKQAVMXMZFNZGTM-UHFFFAOYSA-N
MW378.16 g/mol
LogP3.25
Rot. Bonds3

About 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one

3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one (PubChem CID 55733371) has the molecular formula C15H9BrFN3O3 and a molecular weight of 378.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
PubChem CID55733371
Molecular FormulaC15H9BrFN3O3
Molecular Weight378.16 g/mol
Exact Mass376.98
IUPAC Name3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one
SMILESO=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C15H9BrFN3O3/c16-12-5-9(1-4-13(12)17)7-19-8-18-14-6-10(20(22)23)2-3-11(14)15(19)21/h1-6,8H,7H2
InChIKeyKQAVMXMZFNZGTM-UHFFFAOYSA-N
XLogP3.25
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one (CID 55733371) is 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one is O=c1c2ccc([N+](=O)[O-])cc2ncn1Cc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one?
The InChIKey is KQAVMXMZFNZGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3O3/c16-12-5-9(1-4-13(12)17)7-19-8-18-14-6-10(20(22)23)2-3-11(14)15(19)21/h1-6,8H,7H2.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one?
3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one has a molecular weight of 378.16 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methyl]-7-nitroquinazolin-4-one is sourced from PubChem (CID 55733371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).