2-nitro-3-(oxan-4-ylmethoxy)aniline

C12H16N2O4 — CID 80879794

IUPAC2-nitro-3-(oxan-4-ylmethoxy)aniline
SMILESNc1cccc(OCC2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c13-10-2-1-3-11(12(10)14(15)16)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8,13H2
InChIKeyKSCMOIJUGOBTEL-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.98
Rot. Bonds4

About 2-nitro-3-(oxan-4-ylmethoxy)aniline

2-nitro-3-(oxan-4-ylmethoxy)aniline (PubChem CID 80879794) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-nitro-3-(oxan-4-ylmethoxy)aniline.

Molecular Properties

Compound Name2-nitro-3-(oxan-4-ylmethoxy)aniline
PubChem CID80879794
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-nitro-3-(oxan-4-ylmethoxy)aniline
SMILESNc1cccc(OCC2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c13-10-2-1-3-11(12(10)14(15)16)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8,13H2
InChIKeyKSCMOIJUGOBTEL-UHFFFAOYSA-N
XLogP1.98
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.98
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-3-(oxan-4-ylmethoxy)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

4-[(3-chloro-2-nitrophenoxy)methyl]oxane
CID 113458811
3-(methoxymethoxy)-2-nitroaniline
CID 91619111
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372
3-(2-ethoxyethoxy)-2-nitroaniline
CID 80858319
4-nitro-3-(oxan-4-ylmethoxy)benzaldehyde
CID 62385138
methyl 2-amino-3-(oxan-4-ylmethoxy)benzoate
CID 113333341
[5-nitro-6-(oxan-4-ylmethoxy)-2-pyridinyl]hydrazine
CID 80925762
4-[(3-methylsulfonyl-2-nitrophenoxy)methyl]piperidine
CID 82000280
3-(2-methyl-3-nitrophenoxy)-2-nitroaniline
CID 80875915
3-(2-fluorophenoxy)-2-nitroaniline
CID 80864284
4-[[2-(bromomethyl)phenoxy]methyl]oxane
CID 62387338
2-nitro-3-N-(oxolan-3-yl)benzene-1,3-diamine
CID 80853654

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(oxan-4-ylmethoxy)aniline?
The IUPAC name of 2-nitro-3-(oxan-4-ylmethoxy)aniline (CID 80879794) is 2-nitro-3-(oxan-4-ylmethoxy)aniline.
What is the SMILES notation for 2-nitro-3-(oxan-4-ylmethoxy)aniline?
The canonical SMILES for 2-nitro-3-(oxan-4-ylmethoxy)aniline is Nc1cccc(OCC2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(oxan-4-ylmethoxy)aniline?
The InChIKey is KSCMOIJUGOBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-10-2-1-3-11(12(10)14(15)16)18-8-9-4-6-17-7-5-9/h1-3,9H,4-8,13H2.
What are the key properties of 2-nitro-3-(oxan-4-ylmethoxy)aniline?
2-nitro-3-(oxan-4-ylmethoxy)aniline has a molecular weight of 252.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(oxan-4-ylmethoxy)aniline is sourced from PubChem (CID 80879794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).