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

C13H10ClN3O6 — CID 7737610

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])on1
InChIInChI=1S/C13H10ClN3O6/c1-7-4-11(23-16-7)13(19)22-6-12(18)15-9-3-2-8(14)5-10(9)17(20)21/h2-5H,6H2,1H3,(H,15,18)
InChIKeyUBAYPVYWOQFYGR-UHFFFAOYSA-N
MW339.69 g/mol
LogP2.34
Rot. Bonds5

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (PubChem CID 7737610) has the molecular formula C13H10ClN3O6 and a molecular weight of 339.69 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
PubChem CID7737610
Molecular FormulaC13H10ClN3O6
Molecular Weight339.69 g/mol
Exact Mass339.03
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])on1
InChIInChI=1S/C13H10ClN3O6/c1-7-4-11(23-16-7)13(19)22-6-12(18)15-9-3-2-8(14)5-10(9)17(20)21/h2-5H,6H2,1H3,(H,15,18)
InChIKeyUBAYPVYWOQFYGR-UHFFFAOYSA-N
XLogP2.34
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.69
LogP ≤ 52.34
H-Bond Donors ≤ 51
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8001693
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737586
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
N-(4-chloro-2-nitrophenyl)-2-ethoxyacetamide
CID 60719107
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate (CID 7737610) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])on1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
The InChIKey is UBAYPVYWOQFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O6/c1-7-4-11(23-16-7)13(19)22-6-12(18)15-9-3-2-8(14)5-10(9)17(20)21/h2-5H,6H2,1H3,(H,15,18).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate has a molecular weight of 339.69 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 7737610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).