1-methyl-6-nitroquinazolin-2-one

C9H7N3O3 — CID 135386678

IUPAC1-methyl-6-nitroquinazolin-2-one
SMILESCn1c(=O)ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H7N3O3/c1-11-8-3-2-7(12(14)15)4-6(8)5-10-9(11)13/h2-5H,1H3
InChIKeyHUBJVPRKYBXXJS-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.84
Rot. Bonds1

About 1-methyl-6-nitroquinazolin-2-one

1-methyl-6-nitroquinazolin-2-one (PubChem CID 135386678) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1-methyl-6-nitroquinazolin-2-one.

Molecular Properties

Compound Name1-methyl-6-nitroquinazolin-2-one
PubChem CID135386678
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name1-methyl-6-nitroquinazolin-2-one
SMILESCn1c(=O)ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H7N3O3/c1-11-8-3-2-7(12(14)15)4-6(8)5-10-9(11)13/h2-5H,1H3
InChIKeyHUBJVPRKYBXXJS-UHFFFAOYSA-N
XLogP0.84
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.84
H-Bond Donors ≤ 50
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

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CID 15147634
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3-methyl-7-nitro-1,4-benzodiazepin-2-one
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1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
methane;methyl 5-nitroindazole-1-carboxylate
CID 175242538
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
trimethyl-(5-nitroindol-1-yl)silane
CID 553560
1-(2-methylsulfinylpyrimidin-4-yl)-5-nitroindole
CID 135203748
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
2,2-dideuterio-N-methyl-2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)oxyacetamide
CID 155142425
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
1-[(2R)-2-methoxypropyl]-5-nitroindazole
CID 141387350

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-nitroquinazolin-2-one?
The IUPAC name of 1-methyl-6-nitroquinazolin-2-one (CID 135386678) is 1-methyl-6-nitroquinazolin-2-one.
What is the SMILES notation for 1-methyl-6-nitroquinazolin-2-one?
The canonical SMILES for 1-methyl-6-nitroquinazolin-2-one is Cn1c(=O)ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-6-nitroquinazolin-2-one?
The InChIKey is HUBJVPRKYBXXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-11-8-3-2-7(12(14)15)4-6(8)5-10-9(11)13/h2-5H,1H3.
What are the key properties of 1-methyl-6-nitroquinazolin-2-one?
1-methyl-6-nitroquinazolin-2-one has a molecular weight of 205.17 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-nitroquinazolin-2-one is sourced from PubChem (CID 135386678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).