2-methylprop-2-enamide;hydrate

C4H9NO2 — CID 88749193

IUPAC2-methylprop-2-enamide;hydrate
SMILESC=C(C)C(N)=O.O
InChIInChI=1S/C4H7NO.H2O/c1-3(2)4(5)6;/h1H2,2H3,(H2,5,6);1H2
InChIKeyAQNRMKXZLTVWIL-UHFFFAOYSA-N
MW103.12 g/mol
LogP-0.78
Rot. Bonds1

About 2-methylprop-2-enamide;hydrate

2-methylprop-2-enamide;hydrate (PubChem CID 88749193) has the molecular formula C4H9NO2 and a molecular weight of 103.12 g/mol. Its IUPAC name is 2-methylprop-2-enamide;hydrate.

Molecular Properties

Compound Name2-methylprop-2-enamide;hydrate
PubChem CID88749193
Molecular FormulaC4H9NO2
Molecular Weight103.12 g/mol
Exact Mass103.06
IUPAC Name2-methylprop-2-enamide;hydrate
SMILESC=C(C)C(N)=O.O
InChIInChI=1S/C4H7NO.H2O/c1-3(2)4(5)6;/h1H2,2H3,(H2,5,6);1H2
InChIKeyAQNRMKXZLTVWIL-UHFFFAOYSA-N
XLogP-0.78
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.12
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enamide;hydrate?
The IUPAC name of 2-methylprop-2-enamide;hydrate (CID 88749193) is 2-methylprop-2-enamide;hydrate.
What is the SMILES notation for 2-methylprop-2-enamide;hydrate?
The canonical SMILES for 2-methylprop-2-enamide;hydrate is C=C(C)C(N)=O.O.
What is the InChIKey of 2-methylprop-2-enamide;hydrate?
The InChIKey is AQNRMKXZLTVWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.H2O/c1-3(2)4(5)6;/h1H2,2H3,(H2,5,6);1H2.
What are the key properties of 2-methylprop-2-enamide;hydrate?
2-methylprop-2-enamide;hydrate has a molecular weight of 103.12 g/mol, XLogP of -0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enamide;hydrate is sourced from PubChem (CID 88749193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).