2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide

C12H16N2O6 — CID 62901575

IUPAC2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide
SMILESCCC(Oc1cc([N+](=O)[O-])c(CO)cc1OC)C(N)=O
InChIInChI=1S/C12H16N2O6/c1-3-9(12(13)16)20-11-5-8(14(17)18)7(6-15)4-10(11)19-2/h4-5,9,15H,3,6H2,1-2H3,(H2,13,16)
InChIKeyYRVJPSJACIRVJD-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.74
Rot. Bonds7

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

2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide (PubChem CID 62901575) 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]butanamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide
PubChem CID62901575
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide
SMILESCCC(Oc1cc([N+](=O)[O-])c(CO)cc1OC)C(N)=O
InChIInChI=1S/C12H16N2O6/c1-3-9(12(13)16)20-11-5-8(14(17)18)7(6-15)4-10(11)19-2/h4-5,9,15H,3,6H2,1-2H3,(H2,13,16)
InChIKeyYRVJPSJACIRVJD-UHFFFAOYSA-N
XLogP0.74
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.74
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]butanamide 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

(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-methylpropanamide
CID 43311692
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
CID 175850225
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
(5-methoxy-2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372482
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide (CID 62901575) is 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide is CCC(Oc1cc([N+](=O)[O-])c(CO)cc1OC)C(N)=O.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide?
The InChIKey is YRVJPSJACIRVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-3-9(12(13)16)20-11-5-8(14(17)18)7(6-15)4-10(11)19-2/h4-5,9,15H,3,6H2,1-2H3,(H2,13,16).
What are the key properties of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide?
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide has a molecular weight of 284.27 g/mol, XLogP of 0.74, 7 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]butanamide is sourced from PubChem (CID 62901575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).