3-ethyl-6-nitro-1H-quinazoline-2,4-dione

C10H9N3O4 — CID 115587409

IUPAC3-ethyl-6-nitro-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H9N3O4/c1-2-12-9(14)7-5-6(13(16)17)3-4-8(7)11-10(12)15/h3-5H,2H2,1H3,(H,11,15)
InChIKeyNPOSQSCBKAPVFT-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.62
Rot. Bonds2

About 3-ethyl-6-nitro-1H-quinazoline-2,4-dione

3-ethyl-6-nitro-1H-quinazoline-2,4-dione (PubChem CID 115587409) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is 3-ethyl-6-nitro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-ethyl-6-nitro-1H-quinazoline-2,4-dione
PubChem CID115587409
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name3-ethyl-6-nitro-1H-quinazoline-2,4-dione
SMILESCCn1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C10H9N3O4/c1-2-12-9(14)7-5-6(13(16)17)3-4-8(7)11-10(12)15/h3-5H,2H2,1H3,(H,11,15)
InChIKeyNPOSQSCBKAPVFT-UHFFFAOYSA-N
XLogP0.62
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
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

3-butyl-6-nitro-1H-quinazoline-2,4-dione
CID 101422507
6-chloro-3-ethyl-1H-quinazoline-2,4-dione
CID 94075078
3-ethyl-6-nitro-1H-imidazo[4,5-b]pyridin-2-one
CID 162519808
6-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-3-ethyl-1H-quinazoline-2,4-dione
CID 21398898
3-ethyl-2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]quinazolin-4-one
CID 135839887
3-ethyl-6-thiophen-2-yl-1H-quinazoline-2,4-dione
CID 115587417
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
3-methyl-6-nitro-9H-carbazole
CID 58160212
3,8-dinitro-11,12-dihydroindolo[2,3-a]carbazole
CID 11653124
2-ethyl-5-nitro-1,2-benzothiazol-3-one
CID 21281700
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
1-amino-9-nitro-4H-benzo[f]quinoxaline-2,3-dione
CID 19074506

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-nitro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-ethyl-6-nitro-1H-quinazoline-2,4-dione (CID 115587409) is 3-ethyl-6-nitro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-ethyl-6-nitro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-ethyl-6-nitro-1H-quinazoline-2,4-dione is CCn1c(=O)[nH]c2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 3-ethyl-6-nitro-1H-quinazoline-2,4-dione?
The InChIKey is NPOSQSCBKAPVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-2-12-9(14)7-5-6(13(16)17)3-4-8(7)11-10(12)15/h3-5H,2H2,1H3,(H,11,15).
What are the key properties of 3-ethyl-6-nitro-1H-quinazoline-2,4-dione?
3-ethyl-6-nitro-1H-quinazoline-2,4-dione has a molecular weight of 235.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-nitro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 115587409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).