2,4-dinitro-N-(oxan-3-ylmethyl)aniline

C12H15N3O5 — CID 47292421

IUPAC2,4-dinitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c16-14(17)10-3-4-11(12(6-10)15(18)19)13-7-9-2-1-5-20-8-9/h3-4,6,9,13H,1-2,5,7-8H2
InChIKeyWKSAXERRSFFXFM-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.34
Rot. Bonds5

About 2,4-dinitro-N-(oxan-3-ylmethyl)aniline

2,4-dinitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 47292421) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2,4-dinitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,4-dinitro-N-(oxan-3-ylmethyl)aniline
PubChem CID47292421
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2,4-dinitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5/c16-14(17)10-3-4-11(12(6-10)15(18)19)13-7-9-2-1-5-20-8-9/h3-4,6,9,13H,1-2,5,7-8H2
InChIKeyWKSAXERRSFFXFM-UHFFFAOYSA-N
XLogP2.34
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 66100039
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
N-[3-nitro-4-(oxan-3-ylmethylamino)phenyl]sulfonylbenzamide
CID 161173688
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
[3-nitro-4-(oxolan-3-ylmethylamino)phenyl]sulfamic acid
CID 166521477
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 2,4-dinitro-N-(oxan-3-ylmethyl)aniline (CID 47292421) is 2,4-dinitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 2,4-dinitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 2,4-dinitro-N-(oxan-3-ylmethyl)aniline is O=[N+]([O-])c1ccc(NCC2CCCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is WKSAXERRSFFXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-14(17)10-3-4-11(12(6-10)15(18)19)13-7-9-2-1-5-20-8-9/h3-4,6,9,13H,1-2,5,7-8H2.
What are the key properties of 2,4-dinitro-N-(oxan-3-ylmethyl)aniline?
2,4-dinitro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 281.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 47292421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).