ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate

C7H10ClNO3 — CID 156692971

IUPACethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(Cl)=NO1
InChIInChI=1S/C7H10ClNO3/c1-3-11-6(10)7(2)4-5(8)9-12-7/h3-4H2,1-2H3
InChIKeyZODVTPQCLZSFHF-UHFFFAOYSA-N
MW191.61 g/mol
LogP1.28
Rot. Bonds2

About ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 156692971) has the molecular formula C7H10ClNO3 and a molecular weight of 191.61 g/mol. Its IUPAC name is ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID156692971
Molecular FormulaC7H10ClNO3
Molecular Weight191.61 g/mol
Exact Mass191.03
IUPAC Nameethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(Cl)=NO1
InChIInChI=1S/C7H10ClNO3/c1-3-11-6(10)7(2)4-5(8)9-12-7/h3-4H2,1-2H3
InChIKeyZODVTPQCLZSFHF-UHFFFAOYSA-N
XLogP1.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.61
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 118270962
ethyl 5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398742
ethyl 3-[2-chloro-5-(5-chloro-3-pyridinyl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378738
ethyl (5S)-3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 167685208
methyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 544674
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308
ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate
CID 102571184
ethyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 146323887
prop-2-enyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362859
ethyl 3-[2-chloro-4-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 163378678
ethyl 5-ethyl-3-(hydroxymethyl)-4H-1,2-oxazole-5-carboxylate
CID 68834755

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 156692971) is ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(Cl)=NO1.
What is the InChIKey of ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is ZODVTPQCLZSFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3/c1-3-11-6(10)7(2)4-5(8)9-12-7/h3-4H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 191.61 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 156692971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).