4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one

C9H9N3O4 — CID 134125355

IUPAC4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one
SMILESCCN1C(=O)COc2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C9H9N3O4/c1-2-11-8(13)5-16-7-3-6(12(14)15)4-10-9(7)11/h3-4H,2,5H2,1H3
InChIKeyHTYXHXDSRXAJHO-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.74
Rot. Bonds2

About 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one

4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 134125355) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one
PubChem CID134125355
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one
SMILESCCN1C(=O)COc2cc([N+](=O)[O-])cnc21
InChIInChI=1S/C9H9N3O4/c1-2-11-8(13)5-16-7-3-6(12(14)15)4-10-9(7)11/h3-4H,2,5H2,1H3
InChIKeyHTYXHXDSRXAJHO-UHFFFAOYSA-N
XLogP0.74
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.74
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

2-ethyl-13-nitro-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
CID 19711124
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
CID 58653174
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991
7-[[1-(cyclopropylmethyl)-4-methylimidazo[4,5-c]pyridin-6-yl]amino]-4-ethylpyrido[3,2-b][1,4]oxazin-3-one
CID 118278509
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-nitropyridine-3-carbonitrile
CID 102787201
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
4-[[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]-6-nitro-1,4-benzoxazin-3-one
CID 54582929
N-(5-chloro-2-propoxyphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55896284

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one (CID 134125355) is 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one is CCN1C(=O)COc2cc([N+](=O)[O-])cnc21.
What is the InChIKey of 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is HTYXHXDSRXAJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-2-11-8(13)5-16-7-3-6(12(14)15)4-10-9(7)11/h3-4H,2,5H2,1H3.
What are the key properties of 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one?
4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 223.19 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-nitropyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 134125355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).