3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one

C11H8BrN3O3 — CID 52727110

IUPAC3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
SMILESC=C(Br)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C11H8BrN3O3/c1-7(12)5-14-6-13-10-3-2-8(15(17)18)4-9(10)11(14)16/h2-4,6H,1,5H2
InChIKeyBBFCKCOPDBIMCT-UHFFFAOYSA-N
MW310.11 g/mol
LogP2.21
Rot. Bonds3

About 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one

3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one (PubChem CID 52727110) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
PubChem CID52727110
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
SMILESC=C(Br)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C11H8BrN3O3/c1-7(12)5-14-6-13-10-3-2-8(15(17)18)4-9(10)11(14)16/h2-4,6H,1,5H2
InChIKeyBBFCKCOPDBIMCT-UHFFFAOYSA-N
XLogP2.21
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 52.21
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-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one?
The IUPAC name of 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one (CID 52727110) is 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one?
The canonical SMILES for 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one is C=C(Br)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one?
The InChIKey is BBFCKCOPDBIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c1-7(12)5-14-6-13-10-3-2-8(15(17)18)4-9(10)11(14)16/h2-4,6H,1,5H2.
What are the key properties of 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one?
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one has a molecular weight of 310.11 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one is sourced from PubChem (CID 52727110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).