methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate

C10H13NO2 — CID 51356080

IUPACmethyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C#CC(=C)C)C(=O)OC
InChIInChI=1S/C10H13NO2/c1-5-7-11(10(12)13-4)8-6-9(2)3/h5H,1-2,7H2,3-4H3
InChIKeySJYAZWGVLWLOEW-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.78
Rot. Bonds2

About methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate

methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate (PubChem CID 51356080) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namemethyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate
PubChem CID51356080
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namemethyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C#CC(=C)C)C(=O)OC
InChIInChI=1S/C10H13NO2/c1-5-7-11(10(12)13-4)8-6-9(2)3/h5H,1-2,7H2,3-4H3
InChIKeySJYAZWGVLWLOEW-UHFFFAOYSA-N
XLogP1.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate?
The IUPAC name of methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate (CID 51356080) is methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate?
The canonical SMILES for methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate is C=CCN(C#CC(=C)C)C(=O)OC.
What is the InChIKey of methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate?
The InChIKey is SJYAZWGVLWLOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-7-11(10(12)13-4)8-6-9(2)3/h5H,1-2,7H2,3-4H3.
What are the key properties of methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate?
methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate has a molecular weight of 179.22 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylbut-3-en-1-ynyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 51356080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).