methyl prop-2-enoate;2H-triazole

C6H9N3O2 — CID 175001019

IUPACmethyl prop-2-enoate;2H-triazole
SMILESC=CC(=O)OC.c1cn[nH]n1
InChIInChI=1S/C4H6O2.C2H3N3/c1-3-4(5)6-2;1-2-4-5-3-1/h3H,1H2,2H3;1-2H,(H,3,4,5)
InChIKeyMVBNJLXMBWODSV-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.15
Rot. Bonds1

About methyl prop-2-enoate;2H-triazole

methyl prop-2-enoate;2H-triazole (PubChem CID 175001019) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is methyl prop-2-enoate;2H-triazole.

Molecular Properties

Compound Namemethyl prop-2-enoate;2H-triazole
PubChem CID175001019
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Namemethyl prop-2-enoate;2H-triazole
SMILESC=CC(=O)OC.c1cn[nH]n1
InChIInChI=1S/C4H6O2.C2H3N3/c1-3-4(5)6-2;1-2-4-5-3-1/h3H,1H2,2H3;1-2H,(H,3,4,5)
InChIKeyMVBNJLXMBWODSV-UHFFFAOYSA-N
XLogP0.15
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(methyl prop-2-enoate);propane
CID 160610529
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
benzene;ethene;methyl prop-2-enoate
CID 174897686
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methyl prop-2-enoate;zinc;hydroiodide
CID 174920800
dimethoxymethane;methyl prop-2-enoate
CID 162245850
dimethyltin;methyl prop-2-enoate
CID 174578648
3-chloroprop-1-ene;methyl prop-2-enoate
CID 19001181
(2-fluoroacetyl) 2-fluoroacetate;methyl prop-2-enoate
CID 162057349
cyclobutane;methyl prop-2-enoate;hydrate
CID 157183952
chloroform;methyl prop-2-enoate
CID 123529405
methyl prop-2-enoate;sulfuric acid
CID 174506127

Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;2H-triazole?
The IUPAC name of methyl prop-2-enoate;2H-triazole (CID 175001019) is methyl prop-2-enoate;2H-triazole.
What is the SMILES notation for methyl prop-2-enoate;2H-triazole?
The canonical SMILES for methyl prop-2-enoate;2H-triazole is C=CC(=O)OC.c1cn[nH]n1.
What is the InChIKey of methyl prop-2-enoate;2H-triazole?
The InChIKey is MVBNJLXMBWODSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H3N3/c1-3-4(5)6-2;1-2-4-5-3-1/h3H,1H2,2H3;1-2H,(H,3,4,5).
What are the key properties of methyl prop-2-enoate;2H-triazole?
methyl prop-2-enoate;2H-triazole has a molecular weight of 155.16 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;2H-triazole is sourced from PubChem (CID 175001019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).