5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine

C13H16N2O5 — CID 168869716

IUPAC5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine
SMILESO=[N+]([O-])c1ccc2c(c1NCC1CCOCC1)OCO2
InChIInChI=1S/C13H16N2O5/c16-15(17)10-1-2-11-13(20-8-19-11)12(10)14-7-9-3-5-18-6-4-9/h1-2,9,14H,3-8H2
InChIKeyPSFDDIUABUOLFA-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.16
Rot. Bonds4

About 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine

5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine (PubChem CID 168869716) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine
PubChem CID168869716
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine
SMILESO=[N+]([O-])c1ccc2c(c1NCC1CCOCC1)OCO2
InChIInChI=1S/C13H16N2O5/c16-15(17)10-1-2-11-13(20-8-19-11)12(10)14-7-9-3-5-18-6-4-9/h1-2,9,14H,3-8H2
InChIKeyPSFDDIUABUOLFA-UHFFFAOYSA-N
XLogP2.16
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.16
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

6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
CID 62387210
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
4,5-dinitro-1,3-benzodioxole
CID 3723425
6-chloro-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 63705752
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 62350491
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
6-nitro-N-(oxan-4-ylmethyl)pyridin-3-amine
CID 63713128
5-nitro-N-(oxan-4-ylmethyl)quinolin-8-amine
CID 62350492
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine?
The IUPAC name of 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine (CID 168869716) is 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine.
What is the SMILES notation for 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine?
The canonical SMILES for 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine is O=[N+]([O-])c1ccc2c(c1NCC1CCOCC1)OCO2.
What is the InChIKey of 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine?
The InChIKey is PSFDDIUABUOLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-15(17)10-1-2-11-13(20-8-19-11)12(10)14-7-9-3-5-18-6-4-9/h1-2,9,14H,3-8H2.
What are the key properties of 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine?
5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine has a molecular weight of 280.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine is sourced from PubChem (CID 168869716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).