2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide

C13H18N2O6 — CID 61488109

IUPAC2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H18N2O6/c1-9(7-20-2)14-13(17)8-21-12-4-3-11(15(18)19)5-10(12)6-16/h3-5,9,16H,6-8H2,1-2H3,(H,14,17)
InChIKeyAVXGPGRRKYSVNE-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.62
Rot. Bonds8

About 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide

2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide (PubChem CID 61488109) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
PubChem CID61488109
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
SMILESCOCC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H18N2O6/c1-9(7-20-2)14-13(17)8-21-12-4-3-11(15(18)19)5-10(12)6-16/h3-5,9,16H,6-8H2,1-2H3,(H,14,17)
InChIKeyAVXGPGRRKYSVNE-UHFFFAOYSA-N
XLogP0.62
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-methylacetamide
CID 43472899
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891
N-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991054
2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61489699
2-(2-methoxy-5-nitrophenoxy)-N-[(2S)-6-methylheptan-2-yl]acetamide
CID 8566643
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951
N-heptan-2-yl-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 51216237

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
The IUPAC name of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide (CID 61488109) is 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
The canonical SMILES for 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide is COCC(C)NC(=O)COc1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
The InChIKey is AVXGPGRRKYSVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-9(7-20-2)14-13(17)8-21-12-4-3-11(15(18)19)5-10(12)6-16/h3-5,9,16H,6-8H2,1-2H3,(H,14,17).
What are the key properties of 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide?
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide has a molecular weight of 298.30 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide is sourced from PubChem (CID 61488109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).