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

C20H21N3O5 — CID 110831927

IUPAC2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCC1Oc2ccc([N+](=O)[O-])nc2N(CC(=O)c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C20H21N3O5/c1-4-16-20(25)22(19-17(28-16)9-10-18(21-19)23(26)27)11-15(24)14-7-5-13(6-8-14)12(2)3/h5-10,12,16H,4,11H2,1-3H3
InChIKeyIXBVUNIWTLKIGM-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.50
Rot. Bonds6

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

2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 110831927) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID110831927
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one
SMILESCCC1Oc2ccc([N+](=O)[O-])nc2N(CC(=O)c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C20H21N3O5/c1-4-16-20(25)22(19-17(28-16)9-10-18(21-19)23(26)27)11-15(24)14-7-5-13(6-8-14)12(2)3/h5-10,12,16H,4,11H2,1-3H3
InChIKeyIXBVUNIWTLKIGM-UHFFFAOYSA-N
XLogP3.50
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.50
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-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one (CID 110831927) is 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one is CCC1Oc2ccc([N+](=O)[O-])nc2N(CC(=O)c2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is IXBVUNIWTLKIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-4-16-20(25)22(19-17(28-16)9-10-18(21-19)23(26)27)11-15(24)14-7-5-13(6-8-14)12(2)3/h5-10,12,16H,4,11H2,1-3H3.
What are the key properties of 2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one?
2-ethyl-6-nitro-4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 383.40 g/mol, XLogP of 3.50, 6 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-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 110831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).