2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide

C8H13NO2 — CID 22719332

IUPAC2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide
SMILESC=C(C)C(=O)NC(C=O)CC
InChIInChI=1S/C8H13NO2/c1-4-7(5-10)9-8(11)6(2)3/h5,7H,2,4H2,1,3H3,(H,9,11)
InChIKeyCTJNINRHYCUBRW-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.66
Rot. Bonds4

About 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide

2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide (PubChem CID 22719332) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide
PubChem CID22719332
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide
SMILESC=C(C)C(=O)NC(C=O)CC
InChIInChI=1S/C8H13NO2/c1-4-7(5-10)9-8(11)6(2)3/h5,7H,2,4H2,1,3H3,(H,9,11)
InChIKeyCTJNINRHYCUBRW-UHFFFAOYSA-N
XLogP0.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methacrylamidoacetaldehyde
CID 22616736
2-methyl-N-(3-oxobutan-2-yl)prop-2-enamide
CID 21350128
N-(2,2-dimethyl-3-oxopropyl)-2-methylprop-2-enamide
CID 22723738
2-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]prop-2-enamide
CID 23064653
N-(1-oxobutan-2-yl)prop-2-enamide
CID 53920182
N-(1-oxopentan-2-yl)prop-2-enamide
CID 56621460
2-methyl-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]prop-2-enamide
CID 87541844
2-methyl-N-(4-oxobutyl)prop-2-enamide
CID 87580845
2-methyl-N-(3-oxopropyl)prop-2-enamide
CID 88449992
2,3-dimethyl-N-(2-oxoethyl)but-2-enamide
CID 89393525
N-(3-methyl-1-oxobutan-2-yl)prop-2-enamide
CID 91351268
2-methyl-N-[2-oxo-2-(2-oxoethylamino)ethyl]prop-2-enamide
CID 91498866

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide (CID 22719332) is 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide is C=C(C)C(=O)NC(C=O)CC.
What is the InChIKey of 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide?
The InChIKey is CTJNINRHYCUBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-4-7(5-10)9-8(11)6(2)3/h5,7H,2,4H2,1,3H3,(H,9,11).
What are the key properties of 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide?
2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide has a molecular weight of 155.20 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-oxobutan-2-yl)prop-2-enamide is sourced from PubChem (CID 22719332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).