ethenyl N-but-2-enoylcarbamate

C7H9NO3 — CID 174187546

IUPACethenyl N-but-2-enoylcarbamate
SMILESC=COC(=O)NC(=O)C=CC
InChIInChI=1S/C7H9NO3/c1-3-5-6(9)8-7(10)11-4-2/h3-5H,2H2,1H3,(H,8,9,10)
InChIKeyBIHVFTLCHOZFBD-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.96
Rot. Bonds2

About ethenyl N-but-2-enoylcarbamate

ethenyl N-but-2-enoylcarbamate (PubChem CID 174187546) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is ethenyl N-but-2-enoylcarbamate.

Molecular Properties

Compound Nameethenyl N-but-2-enoylcarbamate
PubChem CID174187546
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Nameethenyl N-but-2-enoylcarbamate
SMILESC=COC(=O)NC(=O)C=CC
InChIInChI=1S/C7H9NO3/c1-3-5-6(9)8-7(10)11-4-2/h3-5H,2H2,1H3,(H,8,9,10)
InChIKeyBIHVFTLCHOZFBD-UHFFFAOYSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
N,N'-bis[(E)-but-2-enoyl]oxamide
CID 22157614
(Z)-N-ethenylbut-2-enamide
CID 121258309
(Z)-N-[(Z)-but-2-en-2-yl]but-2-enamide
CID 130459282
ethenyl N-methoxycarbamate
CID 59601717
(E)-N-pent-4-enylbut-2-enamide
CID 122404178
ethane;methyl N-[(3Z,5Z)-4-bromohepta-1,3,5-trien-3-yl]carbamate
CID 143897913
N-but-2-enoylaziridine-1-carboxamide
CID 175035959
ethenyl (E)-hex-4-enoate
CID 87134137
ethenyl 3-(ethenoxycarbonylamino)propanoate
CID 87997576
(E)-N-(cyclopropylmethyl)but-2-enamide
CID 22978312
ethenyl acetate
CID 7904

Frequently Asked Questions

What is the IUPAC name of ethenyl N-but-2-enoylcarbamate?
The IUPAC name of ethenyl N-but-2-enoylcarbamate (CID 174187546) is ethenyl N-but-2-enoylcarbamate.
What is the SMILES notation for ethenyl N-but-2-enoylcarbamate?
The canonical SMILES for ethenyl N-but-2-enoylcarbamate is C=COC(=O)NC(=O)C=CC.
What is the InChIKey of ethenyl N-but-2-enoylcarbamate?
The InChIKey is BIHVFTLCHOZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3-5-6(9)8-7(10)11-4-2/h3-5H,2H2,1H3,(H,8,9,10).
What are the key properties of ethenyl N-but-2-enoylcarbamate?
ethenyl N-but-2-enoylcarbamate has a molecular weight of 155.15 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N-but-2-enoylcarbamate is sourced from PubChem (CID 174187546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).