[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate

C13H12IN3O4 — CID 46639271

IUPAC[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C13H12IN3O4/c1-7-11(12(15)21-17-7)13(19)20-6-10(18)16-9-5-3-2-4-8(9)14/h2-5H,6,15H2,1H3,(H,16,18)
InChIKeyNJNDQSXHTPZEOK-UHFFFAOYSA-N
MW401.16 g/mol
LogP1.97
Rot. Bonds4

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

[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 46639271) has the molecular formula C13H12IN3O4 and a molecular weight of 401.16 g/mol. Its IUPAC name is [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID46639271
Molecular FormulaC13H12IN3O4
Molecular Weight401.16 g/mol
Exact Mass400.99
IUPAC Name[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(N)c1C(=O)OCC(=O)Nc1ccccc1I
InChIInChI=1S/C13H12IN3O4/c1-7-11(12(15)21-17-7)13(19)20-6-10(18)16-9-5-3-2-4-8(9)14/h2-5H,6,15H2,1H3,(H,16,18)
InChIKeyNJNDQSXHTPZEOK-UHFFFAOYSA-N
XLogP1.97
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.16
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639171
[2-(2-iodoanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2636059
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507426
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682172
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 46639316
[2-(2-ethoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682126
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 27062675
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3920863
5-amino-N-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 10824661
[2-oxo-2-(2-phenylbutylamino)ethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 16570742
[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55646238
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 30824186

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate (CID 46639271) is [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is Cc1noc(N)c1C(=O)OCC(=O)Nc1ccccc1I.
What is the InChIKey of [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is NJNDQSXHTPZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O4/c1-7-11(12(15)21-17-7)13(19)20-6-10(18)16-9-5-3-2-4-8(9)14/h2-5H,6,15H2,1H3,(H,16,18).
What are the key properties of [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate?
[2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 401.16 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoanilino)-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46639271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).