(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane

C15H22N2O5 — CID 143551437

IUPAC(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
SMILESCC.CCN(CC)C(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5.C2H6/c1-3-14(4-2)12(17)6-5-9-7-10(15(19)20)13(18)11(16)8-9;1-2/h5-8,16,18H,3-4H2,1-2H3;1-2H3/b6-5+;
InChIKeyPKVSMERCDRQDTJ-IPZCTEOASA-N
MW310.35 g/mol
LogP2.91
Rot. Bonds5

About (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane

(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane (PubChem CID 143551437) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
PubChem CID143551437
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane
SMILESCC.CCN(CC)C(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O5.C2H6/c1-3-14(4-2)12(17)6-5-9-7-10(15(19)20)13(18)11(16)8-9;1-2/h5-8,16,18H,3-4H2,1-2H3;1-2H3/b6-5+;
InChIKeyPKVSMERCDRQDTJ-IPZCTEOASA-N
XLogP2.91
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
CID 143608893
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 18990388
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
CID 25002353
3-(4-chloro-3-nitrophenyl)-N-(cyanomethyl)-N-ethylprop-2-enamide
CID 103598941
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 18990406
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984
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
3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]-4-oxopentanoic acid
CID 67708590
4-(4-bromobut-1-enyl)-2-fluoro-6-nitrophenol
CID 170498109

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane?
The IUPAC name of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane (CID 143551437) is (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane.
What is the SMILES notation for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane?
The canonical SMILES for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane is CC.CCN(CC)C(=O)/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane?
The InChIKey is PKVSMERCDRQDTJ-IPZCTEOASA-N. The full InChI is InChI=1S/C13H16N2O5.C2H6/c1-3-14(4-2)12(17)6-5-9-7-10(15(19)20)13(18)11(16)8-9;1-2/h5-8,16,18H,3-4H2,1-2H3;1-2H3/b6-5+;.
What are the key properties of (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane?
(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane has a molecular weight of 310.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;ethane is sourced from PubChem (CID 143551437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).