N-(trihydroxymethyl)but-2-enamide

C5H9NO4 — CID 154354345

IUPACN-(trihydroxymethyl)but-2-enamide
SMILESCC=CC(=O)NC(O)(O)O
InChIInChI=1S/C5H9NO4/c1-2-3-4(7)6-5(8,9)10/h2-3,8-10H,1H3,(H,6,7)
InChIKeyFRDMPGGCMJCXQZ-UHFFFAOYSA-N
MW147.13 g/mol
LogP-1.73
Rot. Bonds2

About N-(trihydroxymethyl)but-2-enamide

N-(trihydroxymethyl)but-2-enamide (PubChem CID 154354345) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is N-(trihydroxymethyl)but-2-enamide.

Molecular Properties

Compound NameN-(trihydroxymethyl)but-2-enamide
PubChem CID154354345
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC NameN-(trihydroxymethyl)but-2-enamide
SMILESCC=CC(=O)NC(O)(O)O
InChIInChI=1S/C5H9NO4/c1-2-3-4(7)6-5(8,9)10/h2-3,8-10H,1H3,(H,6,7)
InChIKeyFRDMPGGCMJCXQZ-UHFFFAOYSA-N
XLogP-1.73
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-1.73
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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Related Compounds

N-(2,4,4-trimethylpentan-2-yl)but-2-enamide
CID 112725240
N,N'-bis[(E)-but-2-enoyl]oxamide
CID 22157614
N-(2-methylheptan-2-yl)but-2-enamide
CID 87737908
(E)-N-[1-[[(E)-but-2-enoyl]amino]ethyl]but-2-enamide
CID 134844931
(Z)-N-ethenylbut-2-enamide
CID 121258309
(Z)-N-[(Z)-but-2-en-2-yl]but-2-enamide
CID 130459282
N-[2-(4-bromophenyl)propan-2-yl]but-2-enamide
CID 112727841
hepta-2,5-dien-4-one
CID 54179619
(E)-N-(1-hydroxy-2-phenylpropan-2-yl)but-2-enamide
CID 105057886
methyl N-[(E)-but-2-enoyl]carbamate
CID 16719385
(E)-N-(3,3-dimethylbutyl)but-2-enamide
CID 115580737
2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
CID 79806258

Frequently Asked Questions

What is the IUPAC name of N-(trihydroxymethyl)but-2-enamide?
The IUPAC name of N-(trihydroxymethyl)but-2-enamide (CID 154354345) is N-(trihydroxymethyl)but-2-enamide.
What is the SMILES notation for N-(trihydroxymethyl)but-2-enamide?
The canonical SMILES for N-(trihydroxymethyl)but-2-enamide is CC=CC(=O)NC(O)(O)O.
What is the InChIKey of N-(trihydroxymethyl)but-2-enamide?
The InChIKey is FRDMPGGCMJCXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-2-3-4(7)6-5(8,9)10/h2-3,8-10H,1H3,(H,6,7).
What are the key properties of N-(trihydroxymethyl)but-2-enamide?
N-(trihydroxymethyl)but-2-enamide has a molecular weight of 147.13 g/mol, XLogP of -1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trihydroxymethyl)but-2-enamide is sourced from PubChem (CID 154354345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).