6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine

C8H8N2O4 — CID 607208

IUPAC6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C8H8N2O4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2,9H2
InChIKeyFPLCYUDKBMTETP-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.95
Rot. Bonds1

About 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine

6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 607208) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID607208
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCCO2
InChIInChI=1S/C8H8N2O4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2,9H2
InChIKeyFPLCYUDKBMTETP-UHFFFAOYSA-N
XLogP0.95
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine (CID 607208) is 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine is Nc1cc2c(cc1[N+](=O)[O-])OCCO2.
What is the InChIKey of 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is FPLCYUDKBMTETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-5-3-7-8(14-2-1-13-7)4-6(5)10(11)12/h3-4H,1-2,9H2.
What are the key properties of 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine?
6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 196.16 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 607208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).