(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide

C16H15N3O3 — CID 145215162

IUPAC(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide
SMILESN#C/C(=C\c1cc(N)c(O)c(O)c1)C(=O)NC1=CCCC=C1
InChIInChI=1S/C16H15N3O3/c17-9-11(16(22)19-12-4-2-1-3-5-12)6-10-7-13(18)15(21)14(20)8-10/h2,4-8,20-21H,1,3,18H2,(H,19,22)/b11-6+
InChIKeyORWTXYKSIJWHCT-IZZDOVSWSA-N
MW297.31 g/mol
LogP1.94
Rot. Bonds3

About (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide

(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide (PubChem CID 145215162) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide
PubChem CID145215162
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide
SMILESN#C/C(=C\c1cc(N)c(O)c(O)c1)C(=O)NC1=CCCC=C1
InChIInChI=1S/C16H15N3O3/c17-9-11(16(22)19-12-4-2-1-3-5-12)6-10-7-13(18)15(21)14(20)8-10/h2,4-8,20-21H,1,3,18H2,(H,19,22)/b11-6+
InChIKeyORWTXYKSIJWHCT-IZZDOVSWSA-N
XLogP1.94
TPSA119.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-cyclohexa-1,5-dien-1-yl-3-(3,4-dihydroxy-5-nitrosophenyl)prop-2-enamide
CID 142292142
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoic acid
CID 145215241
(E)-2-cyano-N-[6-[[(E)-2-cyano-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]hexyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 11577260
N-(3-chlorophenyl)-2-cyano-3-(3-cyano-4,5-dihydroxyphenyl)prop-2-enamide
CID 54450974
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
(E)-3-(4-amino-3-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 142904803
methyl N-cyclohexa-1,5-dien-1-ylcarbamate
CID 145077973
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 9186857
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 9187387
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide (CID 145215162) is (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide is N#C/C(=C\c1cc(N)c(O)c(O)c1)C(=O)NC1=CCCC=C1.
What is the InChIKey of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide?
The InChIKey is ORWTXYKSIJWHCT-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H15N3O3/c17-9-11(16(22)19-12-4-2-1-3-5-12)6-10-7-13(18)15(21)14(20)8-10/h2,4-8,20-21H,1,3,18H2,(H,19,22)/b11-6+.
What are the key properties of (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide?
(E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide has a molecular weight of 297.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4,5-dihydroxyphenyl)-2-cyano-N-cyclohexa-1,5-dien-1-ylprop-2-enamide is sourced from PubChem (CID 145215162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).