7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one

C8H3BrClN3O3 — CID 176911778

IUPAC7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(Br)c([N+](=O)[O-])c(Cl)c12
InChIInChI=1S/C8H3BrClN3O3/c9-3-1-4-5(8(14)12-2-11-4)6(10)7(3)13(15)16/h1-2H,(H,11,12,14)
InChIKeyLISPHSUIPDQTSG-UHFFFAOYSA-N
MW304.49 g/mol
LogP2.25
Rot. Bonds1

About 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one

7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one (PubChem CID 176911778) has the molecular formula C8H3BrClN3O3 and a molecular weight of 304.49 g/mol. Its IUPAC name is 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one
PubChem CID176911778
Molecular FormulaC8H3BrClN3O3
Molecular Weight304.49 g/mol
Exact Mass302.90
IUPAC Name7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one
SMILESO=c1[nH]cnc2cc(Br)c([N+](=O)[O-])c(Cl)c12
InChIInChI=1S/C8H3BrClN3O3/c9-3-1-4-5(8(14)12-2-11-4)6(10)7(3)13(15)16/h1-2H,(H,11,12,14)
InChIKeyLISPHSUIPDQTSG-UHFFFAOYSA-N
XLogP2.25
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

5-chloro-6-nitro-3H-quinazolin-4-one
CID 135813639
6-hydroxy-5-nitro-3H-quinazolin-4-one
CID 166169079
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
6-bromo-7-methyl-8-nitro-3H-quinazolin-4-one
CID 135894579
7-bromo-5-hydroxy-3H-quinazolin-4-one
CID 139330727
5-bromo-6-chloro-3H-quinazolin-4-one
CID 155434942
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
8-bromo-6-nitro-3H-quinazolin-4-one
CID 137247524
7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135542052
4-bromo-2,6-dichloro-3-nitropyridine
CID 118338335
5-amino-7-fluoro-3H-quinazolin-4-one
CID 171922315
6-bromo-7-nitro-3H-benzimidazole-4-carboxylic acid
CID 135480058

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one (CID 176911778) is 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one is O=c1[nH]cnc2cc(Br)c([N+](=O)[O-])c(Cl)c12.
What is the InChIKey of 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one?
The InChIKey is LISPHSUIPDQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClN3O3/c9-3-1-4-5(8(14)12-2-11-4)6(10)7(3)13(15)16/h1-2H,(H,11,12,14).
What are the key properties of 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one?
7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one has a molecular weight of 304.49 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloro-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 176911778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).