2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide

C12H16N2O5 — CID 43472891

IUPAC2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C12H16N2O5/c1-2-5-13-12(16)8-19-11-4-3-10(14(17)18)6-9(11)7-15/h3-4,6,15H,2,5,7-8H2,1H3,(H,13,16)
InChIKeyZZMGJQDZNHARTQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.99
Rot. Bonds7

About 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide

2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide (PubChem CID 43472891) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
PubChem CID43472891
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C12H16N2O5/c1-2-5-13-12(16)8-19-11-4-3-10(14(17)18)6-9(11)7-15/h3-4,6,15H,2,5,7-8H2,1H3,(H,13,16)
InChIKeyZZMGJQDZNHARTQ-UHFFFAOYSA-N
XLogP0.99
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61488109
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
2-(2-chloro-4-nitrophenoxy)-N-hexylacetamide
CID 8587910
[2-(3-ethoxypropoxy)-5-nitrophenyl]methanol
CID 65175373
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide?
The IUPAC name of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide (CID 43472891) is 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide is CCCNC(=O)COc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide?
The InChIKey is ZZMGJQDZNHARTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-2-5-13-12(16)8-19-11-4-3-10(14(17)18)6-9(11)7-15/h3-4,6,15H,2,5,7-8H2,1H3,(H,13,16).
What are the key properties of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide?
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide has a molecular weight of 268.27 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide is sourced from PubChem (CID 43472891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).