(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide

C17H24N2O3 — CID 70513240

IUPAC(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O3/c1-2-3-4-5-6-9-14-18-17(20)13-12-15-10-7-8-11-16(15)19(21)22/h7-8,10-13H,2-6,9,14H2,1H3,(H,18,20)/b13-12+
InChIKeyYHAPLVXBMYALMQ-OUKQBFOZSA-N
MW304.39 g/mol
LogP4.08
Rot. Bonds10

About (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide

(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide (PubChem CID 70513240) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
PubChem CID70513240
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O3/c1-2-3-4-5-6-9-14-18-17(20)13-12-15-10-7-8-11-16(15)19(21)22/h7-8,10-13H,2-6,9,14H2,1H3,(H,18,20)/b13-12+
InChIKeyYHAPLVXBMYALMQ-OUKQBFOZSA-N
XLogP4.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.08
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'}

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Related Compounds

(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
CID 9220431
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72684591
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide (CID 70513240) is (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide?
The InChIKey is YHAPLVXBMYALMQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-2-3-4-5-6-9-14-18-17(20)13-12-15-10-7-8-11-16(15)19(21)22/h7-8,10-13H,2-6,9,14H2,1H3,(H,18,20)/b13-12+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-octylprop-2-enamide?
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide has a molecular weight of 304.39 g/mol, XLogP of 4.08, 10 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-octylprop-2-enamide is sourced from PubChem (CID 70513240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).