[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate

C6H6INO3 — CID 174977573

IUPAC[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate
SMILESCc1cc(C(I)OC=O)no1
InChIInChI=1S/C6H6INO3/c1-4-2-5(8-11-4)6(7)10-3-9/h2-3,6H,1H3
InChIKeyDWZUQGPEQPFEPO-UHFFFAOYSA-N
MW267.02 g/mol
LogP1.59
Rot. Bonds3

About [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate

[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate (PubChem CID 174977573) has the molecular formula C6H6INO3 and a molecular weight of 267.02 g/mol. Its IUPAC name is [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate.

Molecular Properties

Compound Name[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate
PubChem CID174977573
Molecular FormulaC6H6INO3
Molecular Weight267.02 g/mol
Exact Mass266.94
IUPAC Name[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate
SMILESCc1cc(C(I)OC=O)no1
InChIInChI=1S/C6H6INO3/c1-4-2-5(8-11-4)6(7)10-3-9/h2-3,6H,1H3
InChIKeyDWZUQGPEQPFEPO-UHFFFAOYSA-N
XLogP1.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 5-methylisoxazole-3-carboxylate
CID 88245
Methyl 4-iodo-5-methyl-1,2-oxazole-3-carboxylate
CID 44523001
Ethyl 5-methylisoxazole-3-carboxylate
CID 76677
(5-Methyl-1,2-oxazol-3-yl)methanol
CID 2736567
Methyl 5-formyl-1,2-oxazole-3-carboxylate
CID 24976859
Ethyl 5-formylisoxazole-3-carboxylate
CID 14439317
5-(Chloromethyl)-3-(methoxymethyl)-1,2-oxazole
CID 21698190
Butyl 5-methylisoxazole-3-carboxylate
CID 3020472
3-(Methoxymethyl)-1,2-oxazole-5-carbaldehyde
CID 105428185
1-[3-(Methoxymethyl)-1,2-oxazol-5-yl]methanamine hydrochloride
CID 137951364
Ethyl 5-(fluoromethyl)isoxazole-3-carboxylate
CID 10397254
{[3-(Methoxymethyl)isoxazol-5-yl]methyl}amine
CID 55285777

Frequently Asked Questions

What is the IUPAC name of [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate?
The IUPAC name of [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate (CID 174977573) is [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate.
What is the SMILES notation for [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate?
The canonical SMILES for [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate is Cc1cc(C(I)OC=O)no1.
What is the InChIKey of [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate?
The InChIKey is DWZUQGPEQPFEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO3/c1-4-2-5(8-11-4)6(7)10-3-9/h2-3,6H,1H3.
What are the key properties of [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate?
[iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate has a molecular weight of 267.02 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [iodo-(5-methyl-1,2-oxazol-3-yl)methyl] formate is sourced from PubChem (CID 174977573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).