N-prop-2-enyl(113C)but-3-enamide

C7H11NO — CID 173349564

IUPACN-prop-2-enyl(113C)but-3-enamide
SMILESC=CCN[13C](=O)CC=C
InChIInChI=1S/C7H11NO/c1-3-5-7(9)8-6-4-2/h3-4H,1-2,5-6H2,(H,8,9)/i7+1
InChIKeyMTKMUDQENSWUJL-CDYZYAPPSA-N
MW126.16 g/mol
LogP0.86
Rot. Bonds4

About N-prop-2-enyl(113C)but-3-enamide

N-prop-2-enyl(113C)but-3-enamide (PubChem CID 173349564) has the molecular formula C7H11NO and a molecular weight of 126.16 g/mol. Its IUPAC name is N-prop-2-enyl(113C)but-3-enamide.

Molecular Properties

Compound NameN-prop-2-enyl(113C)but-3-enamide
PubChem CID173349564
Molecular FormulaC7H11NO
Molecular Weight126.16 g/mol
Exact Mass126.09
IUPAC NameN-prop-2-enyl(113C)but-3-enamide
SMILESC=CCN[13C](=O)CC=C
InChIInChI=1S/C7H11NO/c1-3-5-7(9)8-6-4-2/h3-4H,1-2,5-6H2,(H,8,9)/i7+1
InChIKeyMTKMUDQENSWUJL-CDYZYAPPSA-N
XLogP0.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(prop-2-enylcarbamoyl)but-3-enamide
CID 87949156
2-phosphanyl-N-prop-2-enylacetamide
CID 88653876
N-[2-(dimethylamino)ethyl]but-3-enamide
CID 89108263
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
4-hydroxy-N-prop-2-enylbutanamide
CID 55286226
2-hydrazinyl-N-prop-2-enylacetamide
CID 83694224
N-hydroxybut-3-enamide
CID 11804686
2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 53410796
prop-2-enylcarbamic acid;hydrate
CID 173458484
N-methylbut-3-enamide
CID 13113546
N-(2-aminopropyl)but-3-enamide
CID 63731694
N-prop-2-enyloctanamide
CID 4071942

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl(113C)but-3-enamide?
The IUPAC name of N-prop-2-enyl(113C)but-3-enamide (CID 173349564) is N-prop-2-enyl(113C)but-3-enamide.
What is the SMILES notation for N-prop-2-enyl(113C)but-3-enamide?
The canonical SMILES for N-prop-2-enyl(113C)but-3-enamide is C=CCN[13C](=O)CC=C.
What is the InChIKey of N-prop-2-enyl(113C)but-3-enamide?
The InChIKey is MTKMUDQENSWUJL-CDYZYAPPSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-7(9)8-6-4-2/h3-4H,1-2,5-6H2,(H,8,9)/i7+1.
What are the key properties of N-prop-2-enyl(113C)but-3-enamide?
N-prop-2-enyl(113C)but-3-enamide has a molecular weight of 126.16 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl(113C)but-3-enamide is sourced from PubChem (CID 173349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).