(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide

C11H10N2O3 — CID 58602281

IUPAC(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)cc1)C(=O)NCO
InChIInChI=1S/C11H10N2O3/c12-6-9(11(16)13-7-14)5-8-1-3-10(15)4-2-8/h1-5,14-15H,7H2,(H,13,16)/b9-5+
InChIKeyGCJGABOROJTUBB-WEVVVXLNSA-N
MW218.21 g/mol
LogP0.37
Rot. Bonds3

About (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 58602281) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID58602281
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)cc1)C(=O)NCO
InChIInChI=1S/C11H10N2O3/c12-6-9(11(16)13-7-14)5-8-1-3-10(15)4-2-8/h1-5,14-15H,7H2,(H,13,16)/b9-5+
InChIKeyGCJGABOROJTUBB-WEVVVXLNSA-N
XLogP0.37
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(Z)-2-cyano-3-(4-cyanophenyl)-N-ethylprop-2-enamide
CID 70588049
(E)-2-cyano-3-(4-hydroxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 7559871
4-[(E)-3-[3-[[(E)-3-(4-carboxyphenyl)-2-cyanoprop-2-enoyl]amino]propylamino]-2-cyano-3-oxoprop-1-enyl]benzoic acid
CID 11340416
2-cyano-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 801523
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 21206054
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-2-cyano-N-(4-hydroxyphenyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 6021141

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide (CID 58602281) is (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)cc1)C(=O)NCO.
What is the InChIKey of (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is GCJGABOROJTUBB-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-6-9(11(16)13-7-14)5-8-1-3-10(15)4-2-8/h1-5,14-15H,7H2,(H,13,16)/b9-5+.
What are the key properties of (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 218.21 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(hydroxymethyl)-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 58602281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).