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

C13H11N3O3 — CID 135838110

IUPAC3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESCc1nc2c(c(=O)[nH]1)-c1ccc([N+](=O)[O-])cc1CC2
InChIInChI=1S/C13H11N3O3/c1-7-14-11-5-2-8-6-9(16(18)19)3-4-10(8)12(11)13(17)15-7/h3-4,6H,2,5H2,1H3,(H,14,15,17)
InChIKeyNZYPYGOACINRJG-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.75
Rot. Bonds1

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

3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838110) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838110
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESCc1nc2c(c(=O)[nH]1)-c1ccc([N+](=O)[O-])cc1CC2
InChIInChI=1S/C13H11N3O3/c1-7-14-11-5-2-8-6-9(16(18)19)3-4-10(8)12(11)13(17)15-7/h3-4,6H,2,5H2,1H3,(H,14,15,17)
InChIKeyNZYPYGOACINRJG-UHFFFAOYSA-N
XLogP1.75
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838110) is 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Cc1nc2c(c(=O)[nH]1)-c1ccc([N+](=O)[O-])cc1CC2.
What is the InChIKey of 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is NZYPYGOACINRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-7-14-11-5-2-8-6-9(16(18)19)3-4-10(8)12(11)13(17)15-7/h3-4,6H,2,5H2,1H3,(H,14,15,17).
What are the key properties of 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 257.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).