2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide

C12H16N2O6 — CID 43311692

IUPAC2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C12H16N2O6/c1-7(12(16)13-2)20-11-5-9(14(17)18)8(6-15)4-10(11)19-3/h4-5,7,15H,6H2,1-3H3,(H,13,16)
InChIKeyXMIXNHSFJOVEJW-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.61
Rot. Bonds6

About 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide

2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide (PubChem CID 43311692) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
PubChem CID43311692
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C12H16N2O6/c1-7(12(16)13-2)20-11-5-9(14(17)18)8(6-15)4-10(11)19-3/h4-5,7,15H,6H2,1-3H3,(H,13,16)
InChIKeyXMIXNHSFJOVEJW-UHFFFAOYSA-N
XLogP0.61
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.61
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'}

Analyze 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 62901575
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(5-methoxy-2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372482
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
N-methyl-2-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43277695
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide (CID 43311692) is 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide is CNC(=O)C(C)Oc1cc([N+](=O)[O-])c(CO)cc1OC.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide?
The InChIKey is XMIXNHSFJOVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7(12(16)13-2)20-11-5-9(14(17)18)8(6-15)4-10(11)19-3/h4-5,7,15H,6H2,1-3H3,(H,13,16).
What are the key properties of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide?
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide has a molecular weight of 284.27 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide is sourced from PubChem (CID 43311692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).