[1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate

C8H11NO3 — CID 173049025

IUPAC[1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate
SMILESC=CCNC(=O)C(C=C)OC=O
InChIInChI=1S/C8H11NO3/c1-3-5-9-8(11)7(4-2)12-6-10/h3-4,6-7H,1-2,5H2,(H,9,11)
InChIKeyKJSYAZKSLNATQY-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.02
Rot. Bonds6

About [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate

[1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate (PubChem CID 173049025) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate.

Molecular Properties

Compound Name[1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate
PubChem CID173049025
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name[1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate
SMILESC=CCNC(=O)C(C=C)OC=O
InChIInChI=1S/C8H11NO3/c1-3-5-9-8(11)7(4-2)12-6-10/h3-4,6-7H,1-2,5H2,(H,9,11)
InChIKeyKJSYAZKSLNATQY-UHFFFAOYSA-N
XLogP0.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
2-methoxy-N-prop-2-enylpropanamide
CID 100983783
prop-2-enylcarbamoyl formate
CID 173333387
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104
N-(prop-2-enylcarbamoyl)formamide
CID 87901285
2,3-dihydroxy-N-prop-2-enylpropanamide
CID 87997467
2-methyl-N-prop-2-enylbutanamide
CID 20811204
(2R)-2-methyl-N-prop-2-enylbutanamide
CID 55303611
(2S)-2-chloro-N-prop-2-enylpropanamide
CID 14203945
2,3-dimethyl-4-oxo-4-(prop-2-enylamino)butanoic acid
CID 58883098
2-(2-chloroethyl)-N,N'-bis(prop-2-enyl)propanediamide
CID 126612629
methyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]-propan-2-ylamino]acetate
CID 62025889

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate?
The IUPAC name of [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate (CID 173049025) is [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate.
What is the SMILES notation for [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate?
The canonical SMILES for [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate is C=CCNC(=O)C(C=C)OC=O.
What is the InChIKey of [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate?
The InChIKey is KJSYAZKSLNATQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5-9-8(11)7(4-2)12-6-10/h3-4,6-7H,1-2,5H2,(H,9,11).
What are the key properties of [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate?
[1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate has a molecular weight of 169.18 g/mol, XLogP of 0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(prop-2-enylamino)but-3-en-2-yl] formate is sourced from PubChem (CID 173049025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).