6-nitro-1,3-benzodioxol-5-amine

C7H6N2O4 — CID 602665

IUPAC6-nitro-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2
InChIKeyTXZJXBGDLONQGP-UHFFFAOYSA-N
MW182.13 g/mol
LogP0.91
Rot. Bonds1

About 6-nitro-1,3-benzodioxol-5-amine

6-nitro-1,3-benzodioxol-5-amine (PubChem CID 602665) has the molecular formula C7H6N2O4 and a molecular weight of 182.13 g/mol. Its IUPAC name is 6-nitro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-nitro-1,3-benzodioxol-5-amine
PubChem CID602665
Molecular FormulaC7H6N2O4
Molecular Weight182.13 g/mol
Exact Mass182.03
IUPAC Name6-nitro-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2
InChIKeyTXZJXBGDLONQGP-UHFFFAOYSA-N
XLogP0.91
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 50.91
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-1,3-benzodioxol-5-amine?
The IUPAC name of 6-nitro-1,3-benzodioxol-5-amine (CID 602665) is 6-nitro-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-nitro-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-nitro-1,3-benzodioxol-5-amine is Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 6-nitro-1,3-benzodioxol-5-amine?
The InChIKey is TXZJXBGDLONQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2.
What are the key properties of 6-nitro-1,3-benzodioxol-5-amine?
6-nitro-1,3-benzodioxol-5-amine has a molecular weight of 182.13 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 602665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).