2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one

C18H10BrN3O4 — CID 137129267

IUPAC2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2ccccc12
InChIInChI=1S/C18H10BrN3O4/c19-13-9-10(22(24)25)5-6-11(13)15-7-8-16(26-15)17-20-14-4-2-1-3-12(14)18(23)21-17/h1-9H,(H,20,21,23)
InChIKeyCBWFIPGTWYXUDM-UHFFFAOYSA-N
MW412.20 g/mol
LogP4.52
Rot. Bonds3

About 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one

2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one (PubChem CID 137129267) has the molecular formula C18H10BrN3O4 and a molecular weight of 412.20 g/mol. Its IUPAC name is 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
PubChem CID137129267
Molecular FormulaC18H10BrN3O4
Molecular Weight412.20 g/mol
Exact Mass410.99
IUPAC Name2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2ccccc12
InChIInChI=1S/C18H10BrN3O4/c19-13-9-10(22(24)25)5-6-11(13)15-7-8-16(26-15)17-20-14-4-2-1-3-12(14)18(23)21-17/h1-9H,(H,20,21,23)
InChIKeyCBWFIPGTWYXUDM-UHFFFAOYSA-N
XLogP4.52
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.52
H-Bond Donors ≤ 51
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'}

Analyze 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-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-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168514605
2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674056
2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 139685445
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate
CID 169363356
2-(2-bromo-5-fluorophenyl)-3H-quinazolin-4-one
CID 168550701
5-(2-bromo-4-nitrophenyl)furan-2-carbonyl chloride
CID 23009302
2-(3,5-dibromo-2-hydroxyphenyl)-3H-quinazolin-4-one
CID 135579414
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one (CID 137129267) is 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2ccccc12.
What is the InChIKey of 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one?
The InChIKey is CBWFIPGTWYXUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrN3O4/c19-13-9-10(22(24)25)5-6-11(13)15-7-8-16(26-15)17-20-14-4-2-1-3-12(14)18(23)21-17/h1-9H,(H,20,21,23).
What are the key properties of 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one?
2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one has a molecular weight of 412.20 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137129267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).