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

C5H4ClNO3 — CID 131699557

IUPACmethyl 4-chloro-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1ocnc1Cl
InChIInChI=1S/C5H4ClNO3/c1-9-5(8)3-4(6)7-2-10-3/h2H,1H3
InChIKeyXGHRZJJWZVREPE-UHFFFAOYSA-N
MW161.54 g/mol
LogP1.11
Rot. Bonds1

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

methyl 4-chloro-1,3-oxazole-5-carboxylate (PubChem CID 131699557) has the molecular formula C5H4ClNO3 and a molecular weight of 161.54 g/mol. Its IUPAC name is methyl 4-chloro-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-1,3-oxazole-5-carboxylate
PubChem CID131699557
Molecular FormulaC5H4ClNO3
Molecular Weight161.54 g/mol
Exact Mass160.99
IUPAC Namemethyl 4-chloro-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1ocnc1Cl
InChIInChI=1S/C5H4ClNO3/c1-9-5(8)3-4(6)7-2-10-3/h2H,1H3
InChIKeyXGHRZJJWZVREPE-UHFFFAOYSA-N
XLogP1.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.54
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-iodo-1,3-oxazole-5-carboxylate
CID 119081639
5-methoxycarbonyl-1,3-oxazole-4-carboxylic acid
CID 130140430
methyl 5-(4-chlorophenyl)-1,3-oxazole-4-carboxylate
CID 11846342
4-methyl-1,3-oxazole-5-carbonyl chloride
CID 2795217
methyl 5-[(5-bromo-2-chlorophenyl)methyl]-1,3-oxazole-4-carboxylate
CID 66608182
methyl 2-chloro-4-(methylamino)pyridine-3-carboxylate
CID 87532805
methyl 5-(aminomethyl)-1,3-oxazole-4-carboxylate;hydrochloride
CID 110210984
methyl [1,3]oxazolo[4,5-b]pyridine-5-carboxylate
CID 130048290
methyl 4,6-dichloro-5-methylpyridine-3-carboxylate
CID 87230257
methyl 5-methyl-2-[(4-methyl-1,3-oxazole-5-carbonyl)amino]benzoate
CID 79479514
methyl 4,6-dichloro-5-phosphanylpyridine-3-carboxylate
CID 178139043
methyl 4-amino-5-(4-amino-6-chloro-5-methoxycarbonyl-3-pyridinyl)-2-chloropyridine-3-carboxylate
CID 177042722

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-1,3-oxazole-5-carboxylate (CID 131699557) is methyl 4-chloro-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-1,3-oxazole-5-carboxylate is COC(=O)c1ocnc1Cl.
What is the InChIKey of methyl 4-chloro-1,3-oxazole-5-carboxylate?
The InChIKey is XGHRZJJWZVREPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO3/c1-9-5(8)3-4(6)7-2-10-3/h2H,1H3.
What are the key properties of methyl 4-chloro-1,3-oxazole-5-carboxylate?
methyl 4-chloro-1,3-oxazole-5-carboxylate has a molecular weight of 161.54 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 131699557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).