(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide

C14H14N2O3 — CID 103709018

IUPAC(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
SMILESC#CCCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-2-3-6-11-15-14(17)10-9-12-7-4-5-8-13(12)16(18)19/h1,4-5,7-10H,3,6,11H2,(H,15,17)/b10-9+
InChIKeyZIHUEQJIRVWITL-MDZDMXLPSA-N
MW258.28 g/mol
LogP2.14
Rot. Bonds6

About (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide

(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide (PubChem CID 103709018) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
PubChem CID103709018
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
SMILESC#CCCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-2-3-6-11-15-14(17)10-9-12-7-4-5-8-13(12)16(18)19/h1,4-5,7-10H,3,6,11H2,(H,15,17)/b10-9+
InChIKeyZIHUEQJIRVWITL-MDZDMXLPSA-N
XLogP2.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.14
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)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72684591
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 115643301
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
N-(3-morpholin-4-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78784079
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 38273653
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide (CID 103709018) is (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide is C#CCCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide?
The InChIKey is ZIHUEQJIRVWITL-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-3-6-11-15-14(17)10-9-12-7-4-5-8-13(12)16(18)19/h1,4-5,7-10H,3,6,11H2,(H,15,17)/b10-9+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide?
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide has a molecular weight of 258.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide is sourced from PubChem (CID 103709018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).