3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C12H10N4O3 — CID 135838128

IUPAC3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1ccc([N+](=O)[O-])cc1CC2
InChIInChI=1S/C12H10N4O3/c13-12-14-9-4-1-6-5-7(16(18)19)2-3-8(6)10(9)11(17)15-12/h2-3,5H,1,4H2,(H3,13,14,15,17)
InChIKeyNMBYMYDEIJWVGV-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.03
Rot. Bonds1

About 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one

3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838128) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838128
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESNc1nc2c(c(=O)[nH]1)-c1ccc([N+](=O)[O-])cc1CC2
InChIInChI=1S/C12H10N4O3/c13-12-14-9-4-1-6-5-7(16(18)19)2-3-8(6)10(9)11(17)15-12/h2-3,5H,1,4H2,(H3,13,14,15,17)
InChIKeyNMBYMYDEIJWVGV-UHFFFAOYSA-N
XLogP1.03
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.03
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'}

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Related Compounds

2-Amino-6-nitro-4(3H)-quinazolone
CID 135523810
2-amino-4-(4-nitrophenyl)-1H-pyrimidin-6-one
CID 135454026
3-amino-10-nitro-2H-benzo[f]quinazolin-1-one
CID 135838210
2-amino-8,8-dimethyl-5-(4-nitrophenyl)-5,7,9,10-tetrahydro-3H-pyrimido[4,5-b]quinoline-4,6-dione
CID 135431588
2-Amino-5-iodo-6-(3-nitrophenyl)-4(3H)-pyrimidinone
CID 135480634
3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838110
3,8-Diamino-5,6-dihydrobenzo[f]quinazolin-1(2H)-one
CID 135838119
3,9-diamino-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838129
3-amino-8-fluoro-10-nitro-2H-benzo[f]quinazolin-1-one
CID 135838225
3-amino-9-bromo-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838231
11,12-Dimethyl-10-(4-nitrophenyl)-2,4,5,6,7,13-hexazatricyclo[7.4.0.03,7]trideca-1(9),2,4,11-tetraen-8-one
CID 53323597
6-(3-Nitrophenyl)-5-cyano-4-hydroxy-2-aminopyrimidine
CID 135912053

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838128) is 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Nc1nc2c(c(=O)[nH]1)-c1ccc([N+](=O)[O-])cc1CC2.
What is the InChIKey of 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is NMBYMYDEIJWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-12-14-9-4-1-6-5-7(16(18)19)2-3-8(6)10(9)11(17)15-12/h2-3,5H,1,4H2,(H3,13,14,15,17).
What are the key properties of 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 258.24 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).