ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate

C19H19N3O6 — CID 110832001

IUPACethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2C(=O)C(C)(C)Oc3ccc([N+](=O)[O-])nc32)c1
InChIInChI=1S/C19H19N3O6/c1-4-27-17(23)13-7-5-6-12(10-13)11-21-16-14(28-19(2,3)18(21)24)8-9-15(20-16)22(25)26/h5-10H,4,11H2,1-3H3
InChIKeyLLYBEEQCLKQSAJ-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.87
Rot. Bonds5

About ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate

ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate (PubChem CID 110832001) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate
PubChem CID110832001
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Nameethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2C(=O)C(C)(C)Oc3ccc([N+](=O)[O-])nc32)c1
InChIInChI=1S/C19H19N3O6/c1-4-27-17(23)13-7-5-6-12(10-13)11-21-16-14(28-19(2,3)18(21)24)8-9-15(20-16)22(25)26/h5-10H,4,11H2,1-3H3
InChIKeyLLYBEEQCLKQSAJ-UHFFFAOYSA-N
XLogP2.87
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.87
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-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate?
The IUPAC name of ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate (CID 110832001) is ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate?
The canonical SMILES for ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate is CCOC(=O)c1cccc(CN2C(=O)C(C)(C)Oc3ccc([N+](=O)[O-])nc32)c1.
What is the InChIKey of ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate?
The InChIKey is LLYBEEQCLKQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-4-27-17(23)13-7-5-6-12(10-13)11-21-16-14(28-19(2,3)18(21)24)8-9-15(20-16)22(25)26/h5-10H,4,11H2,1-3H3.
What are the key properties of ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate?
ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate has a molecular weight of 385.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-dimethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzoate is sourced from PubChem (CID 110832001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).