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

C11H17NO6 — CID 6455554

IUPACN-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)NCO.C=CC(=O)O
InChIInChI=1S/C4H7NO2.C4H6O2.C3H4O2/c1-2-4(7)5-3-6;1-3(2)4(5)6;1-2-3(4)5/h2,6H,1,3H2,(H,5,7);1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyCJLWAWZNTRCZHO-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.14
Rot. Bonds4

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

N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid (PubChem CID 6455554) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid.

Molecular Properties

Compound NameN-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid
PubChem CID6455554
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC NameN-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)NCO.C=CC(=O)O
InChIInChI=1S/C4H7NO2.C4H6O2.C3H4O2/c1-2-4(7)5-3-6;1-3(2)4(5)6;1-2-3(4)5/h2,6H,1,3H2,(H,5,7);1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyCJLWAWZNTRCZHO-UHFFFAOYSA-N
XLogP0.14
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;2-methylprop-2-enoic acid;prop-2-enoic acid?
The IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid (CID 6455554) is N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid.
What is the SMILES notation for N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid?
The canonical SMILES for N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)NCO.C=CC(=O)O.
What is the InChIKey of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid?
The InChIKey is CJLWAWZNTRCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2.C4H6O2.C3H4O2/c1-2-4(7)5-3-6;1-3(2)4(5)6;1-2-3(4)5/h2,6H,1,3H2,(H,5,7);1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid?
N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid has a molecular weight of 259.26 g/mol, XLogP of 0.14, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)prop-2-enamide;2-methylprop-2-enoic acid;prop-2-enoic acid is sourced from PubChem (CID 6455554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).