(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one

C15H20N2O3 — CID 97355451

IUPAC(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
SMILESCCN(CC)CCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O3/c1-3-16(4-2)12-11-15(18)10-7-13-5-8-14(9-6-13)17(19)20/h5-10H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyADBXTHDHESJYDJ-JXMROGBWSA-N
MW276.34 g/mol
LogP2.91
Rot. Bonds8

About (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one

(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one (PubChem CID 97355451) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one.

Molecular Properties

Compound Name(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
PubChem CID97355451
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one
SMILESCCN(CC)CCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O3/c1-3-16(4-2)12-11-15(18)10-7-13-5-8-14(9-6-13)17(19)20/h5-10H,3-4,11-12H2,1-2H3/b10-7+
InChIKeyADBXTHDHESJYDJ-JXMROGBWSA-N
XLogP2.91
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(E)-5-(diethylamino)-1-(4-methylphenyl)pent-1-en-3-one;hydrobromide
CID 5386927
(E)-1-(4-nitrophenyl)octadec-1-en-3-one
CID 122364810
(E)-5-(diethylamino)-1-(4-methoxyphenyl)pent-1-en-3-one;hydrochloride
CID 45261861
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N,N-diethyl-4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzenesulfonamide
CID 6372239
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247

Frequently Asked Questions

What is the IUPAC name of (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one?
The IUPAC name of (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one (CID 97355451) is (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one.
What is the SMILES notation for (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one?
The canonical SMILES for (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one is CCN(CC)CCC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one?
The InChIKey is ADBXTHDHESJYDJ-JXMROGBWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-16(4-2)12-11-15(18)10-7-13-5-8-14(9-6-13)17(19)20/h5-10H,3-4,11-12H2,1-2H3/b10-7+.
What are the key properties of (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one?
(E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one has a molecular weight of 276.34 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(diethylamino)-1-(4-nitrophenyl)pent-1-en-3-one is sourced from PubChem (CID 97355451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).