acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide

C16H21N3O5 — CID 143608893

IUPACacetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
SMILESCC#N.CCN(CC)C(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5.C2H3N/c1-4-15(5-2)14(19)9(3)6-10-7-11(16(20)21)13(18)12(17)8-10;1-2-3/h6-8,17-18H,4-5H2,1-3H3;1H3/b9-6+;
InChIKeyGOYMAEUUTIPWJU-MLBSPLJJSA-N
MW335.36 g/mol
LogP2.81
Rot. Bonds5

About acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide

acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide (PubChem CID 143608893) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide.

Molecular Properties

Compound Nameacetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
PubChem CID143608893
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nameacetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
SMILESCC#N.CCN(CC)C(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O5.C2H3N/c1-4-15(5-2)14(19)9(3)6-10-7-11(16(20)21)13(18)12(17)8-10;1-2-3/h6-8,17-18H,4-5H2,1-3H3;1H3/b9-6+;
InChIKeyGOYMAEUUTIPWJU-MLBSPLJJSA-N
XLogP2.81
TPSA127.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
CID 25002353
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
CID 143551437
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
N,N-diethyl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-enamide
CID 78015760
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid
CID 67708590
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate
CID 50898441

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide?
The IUPAC name of acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide (CID 143608893) is acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide.
What is the SMILES notation for acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide?
The canonical SMILES for acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide is CC#N.CCN(CC)C(=O)/C(C)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide?
The InChIKey is GOYMAEUUTIPWJU-MLBSPLJJSA-N. The full InChI is InChI=1S/C14H18N2O5.C2H3N/c1-4-15(5-2)14(19)9(3)6-10-7-11(16(20)21)13(18)12(17)8-10;1-2-3/h6-8,17-18H,4-5H2,1-3H3;1H3/b9-6+;.
What are the key properties of acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide?
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide has a molecular weight of 335.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide is sourced from PubChem (CID 143608893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).