methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate

C8H7NO3 — CID 165461759

IUPACmethyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ocnc1C
InChIInChI=1S/C8H7NO3/c1-6-7(12-5-9-6)3-4-8(10)11-2/h5H,1-2H3
InChIKeyQVNLBWSFPBBSQC-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.51
Rot. Bonds

About methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate

methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate (PubChem CID 165461759) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate
PubChem CID165461759
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Namemethyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1ocnc1C
InChIInChI=1S/C8H7NO3/c1-6-7(12-5-9-6)3-4-8(10)11-2/h5H,1-2H3
InChIKeyQVNLBWSFPBBSQC-UHFFFAOYSA-N
XLogP0.51
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethyloxazole
CID 30214
4-Methyloxazole-5-carbonitrile
CID 70480
5-(Difluoromethyl)-4-ethynyl-1,3-oxazole
CID 146050177
4-Methyl-5-(trifluoromethyl)-1,3-oxazole
CID 54234857
5-(Difluoromethyl)-4-methyl-1,3-oxazole
CID 138661277
4-(Difluoromethyl)-5-methyl-1,3-oxazole
CID 138661281
5-Methyl-4-(trifluoromethyl)-1,3-oxazole
CID 162609715
4-(Fluoromethyl)-5-methyl-1,3-oxazole
CID 169167297
Ethane;4-methyl-5-(trifluoromethyl)-1,3-oxazole
CID 172267539
5-(Bromomethyl)-4-methyloxazole
CID 12543861
(NE)-N-[(4-methyl-1,3-oxazol-5-yl)methylidene]hydroxylamine
CID 22708176
3,4,5-Trimethyl-1,3-oxazol-3-ium
CID 53425121

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate (CID 165461759) is methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate is COC(=O)C#Cc1ocnc1C.
What is the InChIKey of methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate?
The InChIKey is QVNLBWSFPBBSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-6-7(12-5-9-6)3-4-8(10)11-2/h5H,1-2H3.
What are the key properties of methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate?
methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate has a molecular weight of 165.15 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-1,3-oxazol-5-yl)prop-2-ynoate is sourced from PubChem (CID 165461759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).