(E)-3-(3,4-dihydroxyphenyl)prop-2-enamide

C9H9NO3 — CID 11658379

IUPAC(E)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C9H9NO3/c10-9(13)4-2-6-1-3-7(11)8(12)5-6/h1-5,11-12H,(H2,10,13)/b4-2+
InChIKeyZINBYEVHNDIYBV-DUXPYHPUSA-N
MW179.18 g/mol
LogP0.60
Rot. Bonds2

About (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 11658379) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID11658379
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C9H9NO3/c10-9(13)4-2-6-1-3-7(11)8(12)5-6/h1-5,11-12H,(H2,10,13)/b4-2+
InChIKeyZINBYEVHNDIYBV-DUXPYHPUSA-N
XLogP0.60
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 11658379) is (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide is NC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is ZINBYEVHNDIYBV-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H9NO3/c10-9(13)4-2-6-1-3-7(11)8(12)5-6/h1-5,11-12H,(H2,10,13)/b4-2+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 179.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 11658379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).