N-(1-oxopropan-2-yl)prop-2-enamide

C6H9NO2 — CID 91804810

IUPACN-(1-oxopropan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C=O
InChIInChI=1S/C6H9NO2/c1-3-6(9)7-5(2)4-8/h3-5H,1H2,2H3,(H,7,9)
InChIKeyCDLYKQDYCMVZCF-UHFFFAOYSA-N
MW127.14 g/mol
LogP-0.12
Rot. Bonds3

About N-(1-oxopropan-2-yl)prop-2-enamide

N-(1-oxopropan-2-yl)prop-2-enamide (PubChem CID 91804810) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is N-(1-oxopropan-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(1-oxopropan-2-yl)prop-2-enamide
PubChem CID91804810
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC NameN-(1-oxopropan-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)C=O
InChIInChI=1S/C6H9NO2/c1-3-6(9)7-5(2)4-8/h3-5H,1H2,2H3,(H,7,9)
InChIKeyCDLYKQDYCMVZCF-UHFFFAOYSA-N
XLogP-0.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-0.12
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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Frequently Asked Questions

What is the IUPAC name of N-(1-oxopropan-2-yl)prop-2-enamide?
The IUPAC name of N-(1-oxopropan-2-yl)prop-2-enamide (CID 91804810) is N-(1-oxopropan-2-yl)prop-2-enamide.
What is the SMILES notation for N-(1-oxopropan-2-yl)prop-2-enamide?
The canonical SMILES for N-(1-oxopropan-2-yl)prop-2-enamide is C=CC(=O)NC(C)C=O.
What is the InChIKey of N-(1-oxopropan-2-yl)prop-2-enamide?
The InChIKey is CDLYKQDYCMVZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-6(9)7-5(2)4-8/h3-5H,1H2,2H3,(H,7,9).
What are the key properties of N-(1-oxopropan-2-yl)prop-2-enamide?
N-(1-oxopropan-2-yl)prop-2-enamide has a molecular weight of 127.14 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxopropan-2-yl)prop-2-enamide is sourced from PubChem (CID 91804810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).