(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide

C14H18N2O4 — CID 107319129

IUPAC(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCCCCCO
InChIInChI=1S/C14H18N2O4/c17-11-5-1-4-10-15-14(18)9-8-12-6-2-3-7-13(12)16(19)20/h2-3,6-9,17H,1,4-5,10-11H2,(H,15,18)/b9-8+
InChIKeyYQIWLHUMLMEVAE-CMDGGOBGSA-N
MW278.31 g/mol
LogP1.89
Rot. Bonds8

About (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 107319129) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID107319129
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCCCCCO
InChIInChI=1S/C14H18N2O4/c17-11-5-1-4-10-15-14(18)9-8-12-6-2-3-7-13(12)16(19)20/h2-3,6-9,17H,1,4-5,10-11H2,(H,15,18)/b9-8+
InChIKeyYQIWLHUMLMEVAE-CMDGGOBGSA-N
XLogP1.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72684591
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 26676963
N-(3-morpholin-4-ylpropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78784079
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
CID 9220431
(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
N-(4-hydroxybutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3095163
3-(2-nitrophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 1309696

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide (CID 107319129) is (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCCCCO.
What is the InChIKey of (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is YQIWLHUMLMEVAE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-11-5-1-4-10-15-14(18)9-8-12-6-2-3-7-13(12)16(19)20/h2-3,6-9,17H,1,4-5,10-11H2,(H,15,18)/b9-8+.
What are the key properties of (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 278.31 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 107319129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).