3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C12H11BrN4O — CID 135838135

IUPAC3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2
InChIInChI=1S/C12H11BrN4O/c13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h3-4H,1-2,14H2,(H3,15,16,17,18)
InChIKeyDHEAPMKIXZVNIP-UHFFFAOYSA-N
MW307.15 g/mol
LogP1.46
Rot. Bonds

About 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one

3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838135) has the molecular formula C12H11BrN4O and a molecular weight of 307.15 g/mol. Its IUPAC name is 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838135
Molecular FormulaC12H11BrN4O
Molecular Weight307.15 g/mol
Exact Mass306.01
IUPAC Name3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2
InChIInChI=1S/C12H11BrN4O/c13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h3-4H,1-2,14H2,(H3,15,16,17,18)
InChIKeyDHEAPMKIXZVNIP-UHFFFAOYSA-N
XLogP1.46
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838135) is 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1nc2c(c(=O)[nH]1)-c1cc(Br)c(N)cc1CC2.
What is the InChIKey of 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is DHEAPMKIXZVNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O/c13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h3-4H,1-2,14H2,(H3,15,16,17,18).
What are the key properties of 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 307.15 g/mol, XLogP of 1.46, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diamino-9-bromo-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).