methyl N-buta-1,3-dienylcarbamate

C6H9NO2 — CID 86218211

IUPACmethyl N-buta-1,3-dienylcarbamate
SMILESC=CC=CNC(=O)OC
InChIInChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h3-5H,1H2,2H3,(H,7,8)
InChIKeyVJJDBGRCRYULPM-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.04
Rot. Bonds2

About methyl N-buta-1,3-dienylcarbamate

methyl N-buta-1,3-dienylcarbamate (PubChem CID 86218211) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is methyl N-buta-1,3-dienylcarbamate.

Molecular Properties

Compound Namemethyl N-buta-1,3-dienylcarbamate
PubChem CID86218211
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namemethyl N-buta-1,3-dienylcarbamate
SMILESC=CC=CNC(=O)OC
InChIInChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h3-5H,1H2,2H3,(H,7,8)
InChIKeyVJJDBGRCRYULPM-UHFFFAOYSA-N
XLogP1.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-buta-1,3-dienylcarbamate?
The IUPAC name of methyl N-buta-1,3-dienylcarbamate (CID 86218211) is methyl N-buta-1,3-dienylcarbamate.
What is the SMILES notation for methyl N-buta-1,3-dienylcarbamate?
The canonical SMILES for methyl N-buta-1,3-dienylcarbamate is C=CC=CNC(=O)OC.
What is the InChIKey of methyl N-buta-1,3-dienylcarbamate?
The InChIKey is VJJDBGRCRYULPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-4-5-7-6(8)9-2/h3-5H,1H2,2H3,(H,7,8).
What are the key properties of methyl N-buta-1,3-dienylcarbamate?
methyl N-buta-1,3-dienylcarbamate has a molecular weight of 127.14 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-buta-1,3-dienylcarbamate is sourced from PubChem (CID 86218211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).