3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one

C12H9BrN4O — CID 135838125

IUPAC3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(Br)c(N)c3c2c(=O)[nH]1
InChIInChI=1S/C12H9BrN4O/c13-6-3-1-5-2-4-7-9(8(5)10(6)14)11(18)17-12(15)16-7/h1-4H,14H2,(H3,15,16,17,18)
InChIKeyXEOQLLOHKNZVQZ-UHFFFAOYSA-N
MW305.13 g/mol
LogP2.00
Rot. Bonds

About 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one

3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one (PubChem CID 135838125) has the molecular formula C12H9BrN4O and a molecular weight of 305.13 g/mol. Its IUPAC name is 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
PubChem CID135838125
Molecular FormulaC12H9BrN4O
Molecular Weight305.13 g/mol
Exact Mass304.00
IUPAC Name3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3ccc(Br)c(N)c3c2c(=O)[nH]1
InChIInChI=1S/C12H9BrN4O/c13-6-3-1-5-2-4-7-9(8(5)10(6)14)11(18)17-12(15)16-7/h1-4H,14H2,(H3,15,16,17,18)
InChIKeyXEOQLLOHKNZVQZ-UHFFFAOYSA-N
XLogP2.00
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.13
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one (CID 135838125) is 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3ccc(Br)c(N)c3c2c(=O)[nH]1.
What is the InChIKey of 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
The InChIKey is XEOQLLOHKNZVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-6-3-1-5-2-4-7-9(8(5)10(6)14)11(18)17-12(15)16-7/h1-4H,14H2,(H3,15,16,17,18).
What are the key properties of 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one has a molecular weight of 305.13 g/mol, XLogP of 2.00, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diamino-9-bromo-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).