3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one

C11H9N3O4 — CID 13011510

IUPAC3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
SMILESCC1COc2nc3cc([N+](=O)[O-])ccc3c(=O)n21
InChIInChI=1S/C11H9N3O4/c1-6-5-18-11-12-9-4-7(14(16)17)2-3-8(9)10(15)13(6)11/h2-4,6H,5H2,1H3
InChIKeyGDEFCEYJWVOYCR-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.26
Rot. Bonds1

About 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one

3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one (PubChem CID 13011510) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
PubChem CID13011510
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one
SMILESCC1COc2nc3cc([N+](=O)[O-])ccc3c(=O)n21
InChIInChI=1S/C11H9N3O4/c1-6-5-18-11-12-9-4-7(14(16)17)2-3-8(9)10(15)13(6)11/h2-4,6H,5H2,1H3
InChIKeyGDEFCEYJWVOYCR-UHFFFAOYSA-N
XLogP1.26
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one (CID 13011510) is 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one is CC1COc2nc3cc([N+](=O)[O-])ccc3c(=O)n21.
What is the InChIKey of 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one?
The InChIKey is GDEFCEYJWVOYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-6-5-18-11-12-9-4-7(14(16)17)2-3-8(9)10(15)13(6)11/h2-4,6H,5H2,1H3.
What are the key properties of 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one?
3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one has a molecular weight of 247.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-nitro-2,3-dihydro-[1,3]oxazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 13011510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).