[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C16H17N3O7 — CID 7531127

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17N3O7/c1-4-11-15(9(2)26-18-11)16(21)25-8-14(20)17-12-6-5-10(19(22)23)7-13(12)24-3/h5-7H,4,8H2,1-3H3,(H,17,20)
InChIKeyQUQPMYBWPSOLDO-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.26
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 7531127) has the molecular formula C16H17N3O7 and a molecular weight of 363.33 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID7531127
Molecular FormulaC16H17N3O7
Molecular Weight363.33 g/mol
Exact Mass363.11
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H17N3O7/c1-4-11-15(9(2)26-18-11)16(21)25-8-14(20)17-12-6-5-10(19(22)23)7-13(12)24-3/h5-7H,4,8H2,1-3H3,(H,17,20)
InChIKeyQUQPMYBWPSOLDO-UHFFFAOYSA-N
XLogP2.26
TPSA133.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192393
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7847523
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656547
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8508080
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680788
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676420

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 7531127) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is QUQPMYBWPSOLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7/c1-4-11-15(9(2)26-18-11)16(21)25-8-14(20)17-12-6-5-10(19(22)23)7-13(12)24-3/h5-7H,4,8H2,1-3H3,(H,17,20).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 363.33 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7531127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).