(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide

C15H16N2O3 — CID 103758070

IUPAC(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
SMILESC#CCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-4-5-12-16-15(18)11-8-13-6-9-14(10-7-13)17(19)20/h1,6-11H,3-5,12H2,(H,16,18)/b11-8+
InChIKeyWGWRXVVUCVZQHY-DHZHZOJOSA-N
MW272.30 g/mol
LogP2.53
Rot. Bonds7

About (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide

(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 103758070) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
PubChem CID103758070
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
SMILESC#CCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16N2O3/c1-2-3-4-5-12-16-15(18)11-8-13-6-9-14(10-7-13)17(19)20/h1,6-11H,3-5,12H2,(H,16,18)/b11-8+
InChIKeyWGWRXVVUCVZQHY-DHZHZOJOSA-N
XLogP2.53
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
(E)-N-[3-(furan-2-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 53278703
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
(E)-3-(4-fluorophenyl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 9308502
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099

Frequently Asked Questions

What is the IUPAC name of (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide (CID 103758070) is (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide is C#CCCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WGWRXVVUCVZQHY-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-3-4-5-12-16-15(18)11-8-13-6-9-14(10-7-13)17(19)20/h1,6-11H,3-5,12H2,(H,16,18)/b11-8+.
What are the key properties of (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 272.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 103758070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).