N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide

C12H16N2O5 — CID 106843022

IUPACN-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NCCCCO
InChIInChI=1S/C12H16N2O5/c15-8-4-3-7-13-12(16)9-19-11-6-2-1-5-10(11)14(17)18/h1-2,5-6,15H,3-4,7-9H2,(H,13,16)
InChIKeyWXRPVSXYUINLDW-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.86
Rot. Bonds8

About N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide

N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide (PubChem CID 106843022) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
PubChem CID106843022
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide
SMILESO=C(COc1ccccc1[N+](=O)[O-])NCCCCO
InChIInChI=1S/C12H16N2O5/c15-8-4-3-7-13-12(16)9-19-11-6-2-1-5-10(11)14(17)18/h1-2,5-6,15H,3-4,7-9H2,(H,13,16)
InChIKeyWXRPVSXYUINLDW-UHFFFAOYSA-N
XLogP0.86
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(4-methylpentyl)-2-(2-nitrophenoxy)acetamide
CID 134023288
N-(4-hydroxypentyl)-2-(2-nitrophenoxy)acetamide
CID 107299515
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N-(4-hydroxybutyl)-2-(2-hydroxyphenoxy)acetamide
CID 106843375
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
N-(3-cyclohexyloxypropyl)-2-(2-nitrophenoxy)acetamide
CID 51222276
N-[2-(2-methylprop-2-enoxy)ethyl]-2-(2-nitrophenoxy)acetamide
CID 115700067
2-(2-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 2500342
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
N-[2-(4-ethoxyphenoxy)ethyl]-2-(2-nitrophenoxy)acetamide
CID 27875414
2-(2-nitrophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 25162858
N-(2-bromoprop-2-enyl)-2-(2-nitrophenoxy)acetamide
CID 47439210

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide (CID 106843022) is N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide is O=C(COc1ccccc1[N+](=O)[O-])NCCCCO.
What is the InChIKey of N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is WXRPVSXYUINLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c15-8-4-3-7-13-12(16)9-19-11-6-2-1-5-10(11)14(17)18/h1-2,5-6,15H,3-4,7-9H2,(H,13,16).
What are the key properties of N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide?
N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 268.27 g/mol, XLogP of 0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 106843022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).