[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H18N4O6 — CID 46687467

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc(C3CC3)nc3onc(C)c23)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O6/c1-10-14(4-3-5-16(10)24(27)28)21-17(25)9-29-20(26)13-8-15(12-6-7-12)22-19-18(13)11(2)23-30-19/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,25)
InChIKeyFAXQUJDXBYPPQM-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.42
Rot. Bonds6

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46687467) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46687467
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1c(NC(=O)COC(=O)c2cc(C3CC3)nc3onc(C)c23)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N4O6/c1-10-14(4-3-5-16(10)24(27)28)21-17(25)9-29-20(26)13-8-15(12-6-7-12)22-19-18(13)11(2)23-30-19/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,25)
InChIKeyFAXQUJDXBYPPQM-UHFFFAOYSA-N
XLogP3.42
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.42
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-(2-chloro-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46687465
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680788
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681050
[2-(3-chloroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46680882
[2-oxo-2-(4-phenylanilino)ethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681326
[2-(3,5-difluoroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776594
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540473
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 43056538
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
naphthalen-1-ylmethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 86776570

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46687467) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1c(NC(=O)COC(=O)c2cc(C3CC3)nc3onc(C)c23)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is FAXQUJDXBYPPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c1-10-14(4-3-5-16(10)24(27)28)21-17(25)9-29-20(26)13-8-15(12-6-7-12)22-19-18(13)11(2)23-30-19/h3-5,8,12H,6-7,9H2,1-2H3,(H,21,25).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 410.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46687467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).