1,3-dimethyl-6-nitroquinazoline-2,4-dione

C10H9N3O4 — CID 12666513

IUPAC1,3-dimethyl-6-nitroquinazoline-2,4-dione
SMILESCn1c(=O)c2cc([N+](=O)[O-])ccc2n(C)c1=O
InChIInChI=1S/C10H9N3O4/c1-11-8-4-3-6(13(16)17)5-7(8)9(14)12(2)10(11)15/h3-5H,1-2H3
InChIKeyODOLSVSNTPAGPP-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.15
Rot. Bonds1

About 1,3-dimethyl-6-nitroquinazoline-2,4-dione

1,3-dimethyl-6-nitroquinazoline-2,4-dione (PubChem CID 12666513) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 1,3-dimethyl-6-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-6-nitroquinazoline-2,4-dione
PubChem CID12666513
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name1,3-dimethyl-6-nitroquinazoline-2,4-dione
SMILESCn1c(=O)c2cc([N+](=O)[O-])ccc2n(C)c1=O
InChIInChI=1S/C10H9N3O4/c1-11-8-4-3-6(13(16)17)5-7(8)9(14)12(2)10(11)15/h3-5H,1-2H3
InChIKeyODOLSVSNTPAGPP-UHFFFAOYSA-N
XLogP0.15
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,3,6-trimethylquinazoline-2,4-dione
CID 58376355
9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
9-methoxy-3,6-dinitrocarbazole
CID 155908521
1-methyl-4-[(1-methylcyclopropyl)amino]-6-nitroquinolin-2-one
CID 156564878
2,5-dimethyl-8-nitro-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 82232102
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
9-ethyl-3-methyl-6-nitro-[1,3]oxazino[6,5-b]indole-2,4-dione
CID 15145302

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-nitroquinazoline-2,4-dione?
The IUPAC name of 1,3-dimethyl-6-nitroquinazoline-2,4-dione (CID 12666513) is 1,3-dimethyl-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 1,3-dimethyl-6-nitroquinazoline-2,4-dione is Cn1c(=O)c2cc([N+](=O)[O-])ccc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-6-nitroquinazoline-2,4-dione?
The InChIKey is ODOLSVSNTPAGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-11-8-4-3-6(13(16)17)5-7(8)9(14)12(2)10(11)15/h3-5H,1-2H3.
What are the key properties of 1,3-dimethyl-6-nitroquinazoline-2,4-dione?
1,3-dimethyl-6-nitroquinazoline-2,4-dione has a molecular weight of 235.20 g/mol, XLogP of 0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 12666513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).