methyl 4-iodo-1,3-oxazole-5-carboxylate

C5H4INO3 — CID 119081639

IUPACmethyl 4-iodo-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1ocnc1I
InChIInChI=1S/C5H4INO3/c1-9-5(8)3-4(6)7-2-10-3/h2H,1H3
InChIKeyDKADPLPTYXDPGP-UHFFFAOYSA-N
MW252.99 g/mol
LogP1.07
Rot. Bonds1

About methyl 4-iodo-1,3-oxazole-5-carboxylate

methyl 4-iodo-1,3-oxazole-5-carboxylate (PubChem CID 119081639) has the molecular formula C5H4INO3 and a molecular weight of 252.99 g/mol. Its IUPAC name is methyl 4-iodo-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-iodo-1,3-oxazole-5-carboxylate
PubChem CID119081639
Molecular FormulaC5H4INO3
Molecular Weight252.99 g/mol
Exact Mass252.92
IUPAC Namemethyl 4-iodo-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1ocnc1I
InChIInChI=1S/C5H4INO3/c1-9-5(8)3-4(6)7-2-10-3/h2H,1H3
InChIKeyDKADPLPTYXDPGP-UHFFFAOYSA-N
XLogP1.07
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.99
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-1,3-oxazole-5-carboxylate
CID 131699557
5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid
CID 130140430
methyl 5-methyl-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 79479514
methyl 2-[(4-propan-2-yl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 110685093
methyl 5-(aminomethyl)-1,3-oxazole-4-carboxylate;hydrochloride
CID 110210984
3-iodopyrazine-2-carboxylic acid;methyl 3-iodopyrazine-2-carboxylate
CID 163762447
methyl 4-iodo-1,2,5-oxadiazole-3-carboxylate
CID 122431838
methyl [1,3]oxazolo[4,5-b]pyridine-5-carboxylate
CID 130048290
dimethyl 3-hydroxy-4-oxopyran-2,5-dicarboxylate
CID 137347194
methyl 3-hydroxy-2-iodopyridine-4-carboxylate
CID 167511597
methyl 5-bromo-2-iodopyridine-4-carboxylate
CID 91667368
methyl 5-chloro-2-iodopyridine-3-carboxylate
CID 133059273

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-iodo-1,3-oxazole-5-carboxylate (CID 119081639) is methyl 4-iodo-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-iodo-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-iodo-1,3-oxazole-5-carboxylate is COC(=O)c1ocnc1I.
What is the InChIKey of methyl 4-iodo-1,3-oxazole-5-carboxylate?
The InChIKey is DKADPLPTYXDPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4INO3/c1-9-5(8)3-4(6)7-2-10-3/h2H,1H3.
What are the key properties of methyl 4-iodo-1,3-oxazole-5-carboxylate?
methyl 4-iodo-1,3-oxazole-5-carboxylate has a molecular weight of 252.99 g/mol, XLogP of 1.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 119081639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).