N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid

C7H11NO4 — CID 88606894

IUPACN-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)NCO.C=CC(=O)O
InChIInChI=1S/C4H7NO2.C3H4O2/c1-2-4(7)5-3-6;1-2-3(4)5/h2,6H,1,3H2,(H,5,7);2H,1H2,(H,4,5)
InChIKeySVYUQLNHVASWHX-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.50
Rot. Bonds3

About N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid

N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid (PubChem CID 88606894) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid.

Molecular Properties

Compound NameN-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid
PubChem CID88606894
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC NameN-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid
SMILESC=CC(=O)NCO.C=CC(=O)O
InChIInChI=1S/C4H7NO2.C3H4O2/c1-2-4(7)5-3-6;1-2-3(4)5/h2,6H,1,3H2,(H,5,7);2H,1H2,(H,4,5)
InChIKeySVYUQLNHVASWHX-UHFFFAOYSA-N
XLogP-0.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid?
The IUPAC name of N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid (CID 88606894) is N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid.
What is the SMILES notation for N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid?
The canonical SMILES for N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid is C=CC(=O)NCO.C=CC(=O)O.
What is the InChIKey of N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid?
The InChIKey is SVYUQLNHVASWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C3H4O2/c1-2-4(7)5-3-6;1-2-3(4)5/h2,6H,1,3H2,(H,5,7);2H,1H2,(H,4,5).
What are the key properties of N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid?
N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)prop-2-enamide;prop-2-enoic acid is sourced from PubChem (CID 88606894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).