(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide

C11H13NO2 — CID 60630094

IUPAC(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C11H13NO2/c1-2-4-11(14)12-10-6-3-5-9(7-10)8-13/h2-7,13H,8H2,1H3,(H,12,14)/b4-2+
InChIKeyOHXZYQPQGJXBNI-DUXPYHPUSA-N
MW191.23 g/mol
LogP1.69
Rot. Bonds3

About (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide

(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide (PubChem CID 60630094) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide
PubChem CID60630094
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C11H13NO2/c1-2-4-11(14)12-10-6-3-5-9(7-10)8-13/h2-7,13H,8H2,1H3,(H,12,14)/b4-2+
InChIKeyOHXZYQPQGJXBNI-DUXPYHPUSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-N-[3-(hydroxymethyl)phenyl]hexa-2,4-dienamide
CID 60638423
(Z)-N-phenylbut-2-enamide
CID 59909226
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
N-(3-cyanophenyl)but-2-enamide
CID 72539251
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
2-bromo-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 82110089
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145
N-[3-(hydroxymethyl)phenyl]-4-oxopentanamide
CID 62197477
N'-[3-(hydroxymethyl)phenyl]-N-(4-methylphenyl)oxamide
CID 60659461
N-[3-(hydroxymethyl)phenyl]but-3-enamide
CID 62678719
4-amino-N-[3-(hydroxymethyl)phenyl]butanamide
CID 43707512
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide (CID 60630094) is (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(CO)c1.
What is the InChIKey of (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide?
The InChIKey is OHXZYQPQGJXBNI-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-4-11(14)12-10-6-3-5-9(7-10)8-13/h2-7,13H,8H2,1H3,(H,12,14)/b4-2+.
What are the key properties of (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide?
(E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide has a molecular weight of 191.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(hydroxymethyl)phenyl]but-2-enamide is sourced from PubChem (CID 60630094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).