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

C9H7N3O3 — CID 78175589

IUPAC2-methyl-6-nitro-6H-quinazolin-4-one
SMILESCC1=NC(=O)C2=CC([N+](=O)[O-])C=CC2=N1
InChIInChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4,6H,1H3
InChIKeyTZKLEBXXXMPQED-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.53
Rot. Bonds1

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

2-methyl-6-nitro-6H-quinazolin-4-one (PubChem CID 78175589) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-methyl-6-nitro-6H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-nitro-6H-quinazolin-4-one
PubChem CID78175589
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-methyl-6-nitro-6H-quinazolin-4-one
SMILESCC1=NC(=O)C2=CC([N+](=O)[O-])C=CC2=N1
InChIInChI=1S/C9H7N3O3/c1-5-10-8-3-2-6(12(14)15)4-7(8)9(13)11-5/h2-4,6H,1H3
InChIKeyTZKLEBXXXMPQED-UHFFFAOYSA-N
XLogP0.53
TPSA84.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.53
H-Bond Donors ≤ 50
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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Related Compounds

3-oxido-6H-quinazolin-3-ium-4-one
CID 21530174
6-nitro-6H-quinazolin-4-one
CID 71303991
6-nitro-2-propyl-6H-quinazolin-4-one
CID 73189658
2-amino-6-nitro-6H-quinazolin-4-one
CID 76845153
6-nitro-6H-quinolin-2-one
CID 76845642
2-amino-5-chloro-6-nitro-6H-quinazolin-4-one
CID 178186219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-6H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-nitro-6H-quinazolin-4-one (CID 78175589) is 2-methyl-6-nitro-6H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-nitro-6H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-nitro-6H-quinazolin-4-one is CC1=NC(=O)C2=CC([N+](=O)[O-])C=CC2=N1.
What is the InChIKey of 2-methyl-6-nitro-6H-quinazolin-4-one?
The InChIKey is TZKLEBXXXMPQED-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/h2-4,6H,1H3.
What are the key properties of 2-methyl-6-nitro-6H-quinazolin-4-one?
2-methyl-6-nitro-6H-quinazolin-4-one has a molecular weight of 205.17 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-6H-quinazolin-4-one is sourced from PubChem (CID 78175589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).