(E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide

C13H16N2O4 — CID 2273279

IUPAC(E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-19-10-2-9-14-13(16)8-5-11-3-6-12(7-4-11)15(17)18/h3-8H,2,9-10H2,1H3,(H,14,16)/b8-5+
InChIKeyXSXKHYMJSMLMDG-VMPITWQZSA-N
MW264.28 g/mol
LogP1.76
Rot. Bonds7

About (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2273279) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2273279
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O4/c1-19-10-2-9-14-13(16)8-5-11-3-6-12(7-4-11)15(17)18/h3-8H,2,9-10H2,1H3,(H,14,16)/b8-5+
InChIKeyXSXKHYMJSMLMDG-VMPITWQZSA-N
XLogP1.76
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.76
H-Bond Donors ≤ 51
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

N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
(2E)-N-hydroxy-3-(4-nitrophenyl)prop-2-enamide
CID 11658527
2(1H)-Pyridinone, 5-ethyl-6-methyl-3-(((2-nitrophenyl)methyl)amino)-
CID 454351
(E)-N-(2-methylbutan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 2397135
(E)-3-(3-nitrophenyl)-N,N-di(propan-2-yl)prop-2-enamide
CID 692302
(E)-1-(4-methylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 886140
(E)-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 5350457
N-hydroxy-3-[1-[(4-nitrophenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]propanamide
CID 11359066
4-Hexyl-1-[(4-nitrophenyl)methyl]pyridin-2-one
CID 121493778
3-(4-nitrophenyl)-N-(2-phenylethyl)acrylamide
CID 674235
Ethyl 4-[3-(4-nitrophenyl)acryloyl]-1-piperazinecarboxylate
CID 875137
(E)-N-ethyl-3-(2-nitrophenyl)prop-2-enamide
CID 890046

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 2273279) is (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide is COCCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XSXKHYMJSMLMDG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-19-10-2-9-14-13(16)8-5-11-3-6-12(7-4-11)15(17)18/h3-8H,2,9-10H2,1H3,(H,14,16)/b8-5+.
What are the key properties of (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 264.28 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2273279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).