2-nitro-6-(oxan-2-ylmethoxymethyl)aniline

C13H18N2O4 — CID 107352211

IUPAC2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
SMILESNc1c(COCC2CCCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c14-13-10(4-3-6-12(13)15(16)17)8-18-9-11-5-1-2-7-19-11/h3-4,6,11H,1-2,5,7-9,14H2
InChIKeyZBKUWACTTIFBSH-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.26
Rot. Bonds5

About 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline

2-nitro-6-(oxan-2-ylmethoxymethyl)aniline (PubChem CID 107352211) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline.

Molecular Properties

Compound Name2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
PubChem CID107352211
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
SMILESNc1c(COCC2CCCCO2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c14-13-10(4-3-6-12(13)15(16)17)8-18-9-11-5-1-2-7-19-11/h3-4,6,11H,1-2,5,7-9,14H2
InChIKeyZBKUWACTTIFBSH-UHFFFAOYSA-N
XLogP2.26
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline 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

N-methyl-2-nitro-6-(oxan-2-ylmethoxymethyl)aniline
CID 107352212
N-methyl-2-nitro-6-(oxolan-2-ylmethoxymethyl)aniline
CID 107352196
[2-nitro-4-(oxan-2-ylmethoxymethyl)phenyl]hydrazine
CID 62244881
2-(hexoxymethyl)-6-nitroaniline
CID 107352254
2-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24702281
2-(2-butoxyethoxymethyl)-6-nitroaniline
CID 107352236
2-(2-nitrophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 63063831
[3-(oxan-2-ylmethoxymethyl)-2-pyridinyl]methanamine
CID 62895887
2-[[(2S)-oxolan-2-yl]methoxymethyl]benzenethiol
CID 97294081
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-[[cyclohexyl(methyl)amino]methyl]-6-nitroaniline
CID 107350720
[3-(oxan-2-ylmethoxymethyl)furan-2-yl]methanamine
CID 62443550

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline?
The IUPAC name of 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline (CID 107352211) is 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline.
What is the SMILES notation for 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline?
The canonical SMILES for 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline is Nc1c(COCC2CCCCO2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline?
The InChIKey is ZBKUWACTTIFBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c14-13-10(4-3-6-12(13)15(16)17)8-18-9-11-5-1-2-7-19-11/h3-4,6,11H,1-2,5,7-9,14H2.
What are the key properties of 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline?
2-nitro-6-(oxan-2-ylmethoxymethyl)aniline has a molecular weight of 266.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(oxan-2-ylmethoxymethyl)aniline is sourced from PubChem (CID 107352211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).