2-methyl-6-nitro-3H-quinazolin-4-one

C9H7N3O3 — CID 135408800

IUPAC2-methyl-6-nitro-3H-quinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4H,1H3,(H,10,11,13)
InChIKeyVZHXAPYAFDFUSD-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.14
Rot. Bonds1

About 2-methyl-6-nitro-3H-quinazolin-4-one

2-methyl-6-nitro-3H-quinazolin-4-one (PubChem CID 135408800) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-methyl-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-nitro-3H-quinazolin-4-one
PubChem CID135408800
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-methyl-6-nitro-3H-quinazolin-4-one
SMILESCc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1
InChIInChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4H,1H3,(H,10,11,13)
InChIKeyVZHXAPYAFDFUSD-UHFFFAOYSA-N
XLogP1.14
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.14
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 2-methyl-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-nitro-3H-quinazolin-4-one (CID 135408800) is 2-methyl-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-nitro-3H-quinazolin-4-one is Cc1nc2ccc([N+](=O)[O-])cc2c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-nitro-3H-quinazolin-4-one?
The InChIKey is VZHXAPYAFDFUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4H,1H3,(H,10,11,13).
What are the key properties of 2-methyl-6-nitro-3H-quinazolin-4-one?
2-methyl-6-nitro-3H-quinazolin-4-one has a molecular weight of 205.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 135408800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).