2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one

C13H15N3O5 — CID 110831951

IUPAC2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCC1Oc2ccc([N+](=O)[O-])nc2N(CCC(C)=O)C1=O
InChIInChI=1S/C13H15N3O5/c1-3-9-13(18)15(7-6-8(2)17)12-10(21-9)4-5-11(14-12)16(19)20/h4-5,9H,3,6-7H2,1-2H3
InChIKeyZMNOBLFDHXCTOL-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.47
Rot. Bonds5

About 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one

2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110831951) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110831951
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCC1Oc2ccc([N+](=O)[O-])nc2N(CCC(C)=O)C1=O
InChIInChI=1S/C13H15N3O5/c1-3-9-13(18)15(7-6-8(2)17)12-10(21-9)4-5-11(14-12)16(19)20/h4-5,9H,3,6-7H2,1-2H3
InChIKeyZMNOBLFDHXCTOL-UHFFFAOYSA-N
XLogP1.47
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.47
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 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one (CID 110831951) is 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one is CCC1Oc2ccc([N+](=O)[O-])nc2N(CCC(C)=O)C1=O.
What is the InChIKey of 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is ZMNOBLFDHXCTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-3-9-13(18)15(7-6-8(2)17)12-10(21-9)4-5-11(14-12)16(19)20/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one?
2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 293.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110831951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).