N-(1,2-dihydroxybutyl)prop-2-enamide

C7H13NO3 — CID 174879831

IUPACN-(1,2-dihydroxybutyl)prop-2-enamide
SMILESC=CC(=O)NC(O)C(O)CC
InChIInChI=1S/C7H13NO3/c1-3-5(9)7(11)8-6(10)4-2/h4-5,7,9,11H,2-3H2,1H3,(H,8,10)
InChIKeyOPJGSVJCIVWWIO-UHFFFAOYSA-N
MW159.18 g/mol
LogP-0.62
Rot. Bonds4

About N-(1,2-dihydroxybutyl)prop-2-enamide

N-(1,2-dihydroxybutyl)prop-2-enamide (PubChem CID 174879831) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is N-(1,2-dihydroxybutyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1,2-dihydroxybutyl)prop-2-enamide
PubChem CID174879831
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC NameN-(1,2-dihydroxybutyl)prop-2-enamide
SMILESC=CC(=O)NC(O)C(O)CC
InChIInChI=1S/C7H13NO3/c1-3-5(9)7(11)8-6(10)4-2/h4-5,7,9,11H,2-3H2,1H3,(H,8,10)
InChIKeyOPJGSVJCIVWWIO-UHFFFAOYSA-N
XLogP-0.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.62
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-(1,2-dihydroxybutyl)prop-2-enamide?
The IUPAC name of N-(1,2-dihydroxybutyl)prop-2-enamide (CID 174879831) is N-(1,2-dihydroxybutyl)prop-2-enamide.
What is the SMILES notation for N-(1,2-dihydroxybutyl)prop-2-enamide?
The canonical SMILES for N-(1,2-dihydroxybutyl)prop-2-enamide is C=CC(=O)NC(O)C(O)CC.
What is the InChIKey of N-(1,2-dihydroxybutyl)prop-2-enamide?
The InChIKey is OPJGSVJCIVWWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-5(9)7(11)8-6(10)4-2/h4-5,7,9,11H,2-3H2,1H3,(H,8,10).
What are the key properties of N-(1,2-dihydroxybutyl)prop-2-enamide?
N-(1,2-dihydroxybutyl)prop-2-enamide has a molecular weight of 159.18 g/mol, XLogP of -0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroxybutyl)prop-2-enamide is sourced from PubChem (CID 174879831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).