ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate

C18H17N3O6 — CID 110831801

IUPACethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(c2ccccc2)Oc2ccc([N+](=O)[O-])nc21
InChIInChI=1S/C18H17N3O6/c1-2-26-15(22)10-11-20-17-13(8-9-14(19-17)21(24)25)27-16(18(20)23)12-6-4-3-5-7-12/h3-9,16H,2,10-11H2,1H3
InChIKeyPVCHFWIOXXOSEY-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.41
Rot. Bonds6

About ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate

ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate (PubChem CID 110831801) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate
PubChem CID110831801
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Nameethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)C(c2ccccc2)Oc2ccc([N+](=O)[O-])nc21
InChIInChI=1S/C18H17N3O6/c1-2-26-15(22)10-11-20-17-13(8-9-14(19-17)21(24)25)27-16(18(20)23)12-6-4-3-5-7-12/h3-9,16H,2,10-11H2,1H3
InChIKeyPVCHFWIOXXOSEY-UHFFFAOYSA-N
XLogP2.41
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate?
The IUPAC name of ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate (CID 110831801) is ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate?
The canonical SMILES for ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate is CCOC(=O)CCN1C(=O)C(c2ccccc2)Oc2ccc([N+](=O)[O-])nc21.
What is the InChIKey of ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate?
The InChIKey is PVCHFWIOXXOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-2-26-15(22)10-11-20-17-13(8-9-14(19-17)21(24)25)27-16(18(20)23)12-6-4-3-5-7-12/h3-9,16H,2,10-11H2,1H3.
What are the key properties of ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate?
ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate has a molecular weight of 371.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate is sourced from PubChem (CID 110831801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).