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

C12H9BrN4O — CID 135838244

IUPAC3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(N)c(Br)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H9BrN4O/c13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h1-4H,14H2,(H3,15,16,17,18)
InChIKeyGTZWEQSBSGTYQY-UHFFFAOYSA-N
MW305.14 g/mol
LogP2.00
Rot. Bonds

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

3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one (PubChem CID 135838244) has the molecular formula C12H9BrN4O and a molecular weight of 305.14 g/mol. Its IUPAC name is 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
PubChem CID135838244
Molecular FormulaC12H9BrN4O
Molecular Weight305.14 g/mol
Exact Mass304.00
IUPAC Name3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2ccc3cc(N)c(Br)cc3c2c(=O)[nH]1
InChIInChI=1S/C12H9BrN4O/c13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h1-4H,14H2,(H3,15,16,17,18)
InChIKeyGTZWEQSBSGTYQY-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 ≤ 500305.14
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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Related Compounds

3-Amino-9-bromobenzo[f]quinazolin-1(2H)-one
CID 135422913
3-amino-9-bromo-10-nitrobenzo[f]quinazolin-1(2H)-one
CID 135838102
3-amino-9-vinylbenzo[f]quinazolin-1(2H)-one
CID 135838121
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
3,9-diaminobenzo[f]quinazolin-1(2H)-one
CID 135838175
3-(benzylamino)-7-bromobenzo-[f]quinazolin-1(2H)-one
CID 135838187
3-amino-9-ethylbenzo[f]-quinazolin-1(2H)-one
CID 135838205
3-amino-9-methyl-2H-benzo[f]quinazolin-1-one
CID 135838211
3-amino-6-methyl-2H-benzo[f]quinazolin-1-one
CID 135838214
3-amino-9-iodo-2H-benzo[f]quinazolin-1-one
CID 135838216

Frequently Asked Questions

What is the IUPAC name of 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one (CID 135838244) is 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one is Nc1nc2ccc3cc(N)c(Br)cc3c2c(=O)[nH]1.
What is the InChIKey of 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
The InChIKey is GTZWEQSBSGTYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O/c13-7-4-6-5(3-8(7)14)1-2-9-10(6)11(18)17-12(15)16-9/h1-4H,14H2,(H3,15,16,17,18).
What are the key properties of 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one?
3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one has a molecular weight of 305.14 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 3,8-diamino-9-bromo-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).