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

C12H11NO3 — CID 91808059

IUPAC(E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO3/c1-2-7-13-12(16)6-4-9-3-5-10(14)11(15)8-9/h1,3-6,8,14-15H,7H2,(H,13,16)/b6-4+
InChIKeyHLHSUNWAPXINQU-GQCTYLIASA-N
MW217.22 g/mol
LogP0.86
Rot. Bonds3

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

(E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide (PubChem CID 91808059) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide
PubChem CID91808059
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide
SMILESC#CCNC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C12H11NO3/c1-2-7-13-12(16)6-4-9-3-5-10(14)11(15)8-9/h1,3-6,8,14-15H,7H2,(H,13,16)/b6-4+
InChIKeyHLHSUNWAPXINQU-GQCTYLIASA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.86
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide (CID 91808059) is (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide is C#CCNC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide?
The InChIKey is HLHSUNWAPXINQU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-7-13-12(16)6-4-9-3-5-10(14)11(15)8-9/h1,3-6,8,14-15H,7H2,(H,13,16)/b6-4+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide?
(E)-3-(3,4-dihydroxyphenyl)-N-prop-2-ynylprop-2-enamide has a molecular weight of 217.22 g/mol, XLogP of 0.86, 3 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)-N-prop-2-ynylprop-2-enamide is sourced from PubChem (CID 91808059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).