3-methyl-6-nitro-1,4-dihydroquinazolin-2-one

C9H9N3O3 — CID 57415942

IUPAC3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C9H9N3O3/c1-11-5-6-4-7(12(14)15)2-3-8(6)10-9(11)13/h2-4H,5H2,1H3,(H,10,13)
InChIKeyOIZTYWMGRNOPKW-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.57
Rot. Bonds1

About 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one

3-methyl-6-nitro-1,4-dihydroquinazolin-2-one (PubChem CID 57415942) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
PubChem CID57415942
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name3-methyl-6-nitro-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C9H9N3O3/c1-11-5-6-4-7(12(14)15)2-3-8(6)10-9(11)13/h2-4H,5H2,1H3,(H,10,13)
InChIKeyOIZTYWMGRNOPKW-UHFFFAOYSA-N
XLogP1.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-nitro-5,10-dihydrotetrazolo[5,1-c][1,4]benzodiazepin-4-one
CID 13370474
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
CID 177384044
CID 177384044
6-(4-bromobenzoyl)-3-methyl-1,4-dihydroquinazolin-2-one
CID 82005965
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
6-nitro-2-propan-2-yl-1,3-dihydroindazole
CID 175069534
6-(3-chloro-4-methylthiophene-2-carbonyl)-3-methyl-1,4-dihydroquinazolin-2-one
CID 103400467
3-methyl-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
CID 82009472
6-[hydroxy-(2-methylcyclopropyl)methyl]-3-methyl-1,4-dihydroquinazolin-2-one
CID 82010582
3-methyl-6-(2-methylbutanoyl)-1,4-dihydroquinazolin-2-one
CID 82010256

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one (CID 57415942) is 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one is CN1Cc2cc([N+](=O)[O-])ccc2NC1=O.
What is the InChIKey of 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one?
The InChIKey is OIZTYWMGRNOPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-11-5-6-4-7(12(14)15)2-3-8(6)10-9(11)13/h2-4H,5H2,1H3,(H,10,13).
What are the key properties of 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one?
3-methyl-6-nitro-1,4-dihydroquinazolin-2-one has a molecular weight of 207.19 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitro-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 57415942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).