3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one

C12H7BrN4O3 — CID 135838102

IUPAC3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(Br)c([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H7BrN4O3/c13-6-3-1-5-2-4-7-9(8(5)10(6)17(19)20)11(18)16-12(14)15-7/h1-4H,(H3,14,15,16,18)
InChIKeyVQHCXCBRGLBXBR-UHFFFAOYSA-N
MW335.12 g/mol
LogP2.33
Rot. Bonds1

About 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one

3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838102) has the molecular formula C12H7BrN4O3 and a molecular weight of 335.12 g/mol. Its IUPAC name is 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one
PubChem CID135838102
Molecular FormulaC12H7BrN4O3
Molecular Weight335.12 g/mol
Exact Mass333.97
IUPAC Name3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(Br)c([N+](=O)[O-])c3c2c(=O)[nH]1
InChIInChI=1S/C12H7BrN4O3/c13-6-3-1-5-2-4-7-9(8(5)10(6)17(19)20)11(18)16-12(14)15-7/h1-4H,(H3,14,15,16,18)
InChIKeyVQHCXCBRGLBXBR-UHFFFAOYSA-N
XLogP2.33
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 52.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-Amino-9-bromobenzo[f]quinazolin-1(2H)-one
CID 135422913
3,10-diamino-9-bromobenzo[f]quinazolin-1(2H)-one
CID 135838125
9-bromo-3-methylbenzo[f]quinazolin-1(2H)-one
CID 135838155
N-(9-bromo-1-oxo-2H-benzo[f]quinazolin-3-yl)formamide
CID 135838161
3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
CID 135838244
3-amino-10-nitro-2H-benzo[f]quinazolin-1-one
CID 135838210
3-amino-7-bromo-2H-benzo[f]quinazolin-1-one
CID 135838223
3-amino-9-bromo-8-nitro-2H-benzo[f]quinazolin-1-one
CID 135838245
3-amino-8,10-dinitro-2H-benzo[f]quinazolin-1-one
CID 135838116
3-amino-8-bromo-7-nitro-2H-benzo[f]quinazolin-1-one
CID 135838137
3,7-diamino-8-bromo-2H-benzo[f]quinazolin-1-one
CID 135838142
3-amino-8-bromo-9-nitrobenzo[f]quinazolin-1(2H)-one
CID 135838168

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one (CID 135838102) is 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3ccc(Br)c([N+](=O)[O-])c3c2c(=O)[nH]1.
What is the InChIKey of 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one?
The InChIKey is VQHCXCBRGLBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3/c13-6-3-1-5-2-4-7-9(8(5)10(6)17(19)20)11(18)16-12(14)15-7/h1-4H,(H3,14,15,16,18).
What are the key properties of 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one?
3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one has a molecular weight of 335.12 g/mol, XLogP of 2.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-bromo-10-nitro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).