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

C13H16N2O5 — CID 62387210

IUPAC6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCC1CCOCC1)OCO2
InChIInChI=1S/C13H16N2O5/c16-15(17)11-6-13-12(19-8-20-13)5-10(11)14-7-9-1-3-18-4-2-9/h5-6,9,14H,1-4,7-8H2
InChIKeyXUSQEDOZBXBMAO-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.16
Rot. Bonds4

About 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine

6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 62387210) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID62387210
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine
SMILESO=[N+]([O-])c1cc2c(cc1NCC1CCOCC1)OCO2
InChIInChI=1S/C13H16N2O5/c16-15(17)11-6-13-12(19-8-20-13)5-10(11)14-7-9-1-3-18-4-2-9/h5-6,9,14H,1-4,7-8H2
InChIKeyXUSQEDOZBXBMAO-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-4-amine
CID 168869716
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
4-methylsulfonyl-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62351026
5-methoxy-2-nitro-N-(oxolan-3-ylmethyl)aniline
CID 79033445
[3-nitro-4-(oxan-4-ylmethylamino)phenyl]carbamic acid
CID 68840729
ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
N-[(5-bromofuran-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686260
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine (CID 62387210) is 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine is O=[N+]([O-])c1cc2c(cc1NCC1CCOCC1)OCO2.
What is the InChIKey of 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is XUSQEDOZBXBMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c16-15(17)11-6-13-12(19-8-20-13)5-10(11)14-7-9-1-3-18-4-2-9/h5-6,9,14H,1-4,7-8H2.
What are the key properties of 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine?
6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-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 6-nitro-N-(oxan-4-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 62387210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).