3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one

C16H10BrN3O4 — CID 7265631

IUPAC3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESO=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1cccc(Br)c1
InChIInChI=1S/C16H10BrN3O4/c17-11-3-1-2-10(6-11)15(21)8-19-9-18-14-5-4-12(20(23)24)7-13(14)16(19)22/h1-7,9H,8H2
InChIKeyNRVGVOZRUCEXLJ-UHFFFAOYSA-N
MW388.18 g/mol
LogP2.95
Rot. Bonds4

About 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one

3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one (PubChem CID 7265631) has the molecular formula C16H10BrN3O4 and a molecular weight of 388.18 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
PubChem CID7265631
Molecular FormulaC16H10BrN3O4
Molecular Weight388.18 g/mol
Exact Mass386.99
IUPAC Name3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
SMILESO=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1cccc(Br)c1
InChIInChI=1S/C16H10BrN3O4/c17-11-3-1-2-10(6-11)15(21)8-19-9-18-14-5-4-12(20(23)24)7-13(14)16(19)22/h1-7,9H,8H2
InChIKeyNRVGVOZRUCEXLJ-UHFFFAOYSA-N
XLogP2.95
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one (CID 7265631) is 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one is O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)c1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
The InChIKey is NRVGVOZRUCEXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O4/c17-11-3-1-2-10(6-11)15(21)8-19-9-18-14-5-4-12(20(23)24)7-13(14)16(19)22/h1-7,9H,8H2.
What are the key properties of 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one?
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one has a molecular weight of 388.18 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 7265631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).