benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate

C20H21N3O6 — CID 110831909

IUPACbenzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate
SMILESCCC1Oc2ccc([N+](=O)[O-])nc2N(C(CC)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H21N3O6/c1-3-14(20(25)28-12-13-8-6-5-7-9-13)22-18-16(29-15(4-2)19(22)24)10-11-17(21-18)23(26)27/h5-11,14-15H,3-4,12H2,1-2H3
InChIKeyDWIQPUGBFGUKCA-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.02
Rot. Bonds7

About benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate

benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate (PubChem CID 110831909) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate.

Molecular Properties

Compound Namebenzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate
PubChem CID110831909
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namebenzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate
SMILESCCC1Oc2ccc([N+](=O)[O-])nc2N(C(CC)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H21N3O6/c1-3-14(20(25)28-12-13-8-6-5-7-9-13)22-18-16(29-15(4-2)19(22)24)10-11-17(21-18)23(26)27/h5-11,14-15H,3-4,12H2,1-2H3
InChIKeyDWIQPUGBFGUKCA-UHFFFAOYSA-N
XLogP3.02
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.02
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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Related Compounds

2-ethyl-6-nitro-4-(3-oxobutyl)pyrido[3,2-b][1,4]oxazin-3-one
CID 110831951
ethyl 3-(6-nitro-3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)propanoate
CID 110831801
benzyl 2-(5-oxooxolan-2-yl)propanoate
CID 167309507
benzyl N-(4-cyclohexyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)carbamate
CID 42801571
benzyl 3-methyl-2-nitrobutanoate
CID 134994512
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 175852678
benzyl (2S)-2-(2,5-dioxopyrrol-1-yl)-4-methylpentanoate
CID 101435468
benzyl (2S)-2-amino-3-tri(propan-2-yl)silyloxypropanoate
CID 10089317
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
2-amino-4,4-dimethyl-1-phenylmethoxypentan-3-one
CID 142227491

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate?
The IUPAC name of benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate (CID 110831909) is benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate.
What is the SMILES notation for benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate?
The canonical SMILES for benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate is CCC1Oc2ccc([N+](=O)[O-])nc2N(C(CC)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate?
The InChIKey is DWIQPUGBFGUKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-3-14(20(25)28-12-13-8-6-5-7-9-13)22-18-16(29-15(4-2)19(22)24)10-11-17(21-18)23(26)27/h5-11,14-15H,3-4,12H2,1-2H3.
What are the key properties of benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate?
benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate has a molecular weight of 399.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-ethyl-6-nitro-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)butanoate is sourced from PubChem (CID 110831909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).