methyl N-but-2-enylidenecarbamate

C6H9NO2 — CID 123498609

IUPACmethyl N-but-2-enylidenecarbamate
SMILESCC=CC=NC(=O)OC
InChIInChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h3-5H,1-2H3
InChIKeySASBYRYEETZNPK-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.40
Rot. Bonds1

About methyl N-but-2-enylidenecarbamate

methyl N-but-2-enylidenecarbamate (PubChem CID 123498609) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl N-but-2-enylidenecarbamate.

Molecular Properties

Compound Namemethyl N-but-2-enylidenecarbamate
PubChem CID123498609
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl N-but-2-enylidenecarbamate
SMILESCC=CC=NC(=O)OC
InChIInChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h3-5H,1-2H3
InChIKeySASBYRYEETZNPK-UHFFFAOYSA-N
XLogP1.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-but-2-enylidenecarbamate?
The IUPAC name of methyl N-but-2-enylidenecarbamate (CID 123498609) is methyl N-but-2-enylidenecarbamate.
What is the SMILES notation for methyl N-but-2-enylidenecarbamate?
The canonical SMILES for methyl N-but-2-enylidenecarbamate is CC=CC=NC(=O)OC.
What is the InChIKey of methyl N-but-2-enylidenecarbamate?
The InChIKey is SASBYRYEETZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h3-5H,1-2H3.
What are the key properties of methyl N-but-2-enylidenecarbamate?
methyl N-but-2-enylidenecarbamate has a molecular weight of 127.14 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-but-2-enylidenecarbamate is sourced from PubChem (CID 123498609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).