methyl N-[(E)-but-2-enoyl]carbamate

C6H9NO3 — CID 16719385

IUPACmethyl N-[(E)-but-2-enoyl]carbamate
SMILESC/C=C/C(=O)NC(=O)OC
InChIInChI=1S/C6H9NO3/c1-3-4-5(8)7-6(9)10-2/h3-4H,1-2H3,(H,7,8,9)/b4-3+
InChIKeyWKVXWZIBZLGXTR-ONEGZZNKSA-N
MW143.14 g/mol
LogP0.45
Rot. Bonds1

About methyl N-[(E)-but-2-enoyl]carbamate

methyl N-[(E)-but-2-enoyl]carbamate (PubChem CID 16719385) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is methyl N-[(E)-but-2-enoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-but-2-enoyl]carbamate
PubChem CID16719385
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Namemethyl N-[(E)-but-2-enoyl]carbamate
SMILESC/C=C/C(=O)NC(=O)OC
InChIInChI=1S/C6H9NO3/c1-3-4-5(8)7-6(9)10-2/h3-4H,1-2H3,(H,7,8,9)/b4-3+
InChIKeyWKVXWZIBZLGXTR-ONEGZZNKSA-N
XLogP0.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-but-2-enoyl]carbamate?
The IUPAC name of methyl N-[(E)-but-2-enoyl]carbamate (CID 16719385) is methyl N-[(E)-but-2-enoyl]carbamate.
What is the SMILES notation for methyl N-[(E)-but-2-enoyl]carbamate?
The canonical SMILES for methyl N-[(E)-but-2-enoyl]carbamate is C/C=C/C(=O)NC(=O)OC.
What is the InChIKey of methyl N-[(E)-but-2-enoyl]carbamate?
The InChIKey is WKVXWZIBZLGXTR-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-4-5(8)7-6(9)10-2/h3-4H,1-2H3,(H,7,8,9)/b4-3+.
What are the key properties of methyl N-[(E)-but-2-enoyl]carbamate?
methyl N-[(E)-but-2-enoyl]carbamate has a molecular weight of 143.14 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-but-2-enoyl]carbamate is sourced from PubChem (CID 16719385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).