5-nitro-2,3-dihydro-1-benzofuran-6-amine

C8H8N2O3 — CID 25139753

IUPAC5-nitro-2,3-dihydro-1-benzofuran-6-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])CCO2
InChIInChI=1S/C8H8N2O3/c9-6-4-8-5(1-2-13-8)3-7(6)10(11)12/h3-4H,1-2,9H2
InChIKeyGWGYKMGAWFKSAI-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.11
Rot. Bonds1

About 5-nitro-2,3-dihydro-1-benzofuran-6-amine

5-nitro-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 25139753) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 5-nitro-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound Name5-nitro-2,3-dihydro-1-benzofuran-6-amine
PubChem CID25139753
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name5-nitro-2,3-dihydro-1-benzofuran-6-amine
SMILESNc1cc2c(cc1[N+](=O)[O-])CCO2
InChIInChI=1S/C8H8N2O3/c9-6-4-8-5(1-2-13-8)3-7(6)10(11)12/h3-4H,1-2,9H2
InChIKeyGWGYKMGAWFKSAI-UHFFFAOYSA-N
XLogP1.11
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-nitro-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of 5-nitro-2,3-dihydro-1-benzofuran-6-amine (CID 25139753) is 5-nitro-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for 5-nitro-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for 5-nitro-2,3-dihydro-1-benzofuran-6-amine is Nc1cc2c(cc1[N+](=O)[O-])CCO2.
What is the InChIKey of 5-nitro-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is GWGYKMGAWFKSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c9-6-4-8-5(1-2-13-8)3-7(6)10(11)12/h3-4H,1-2,9H2.
What are the key properties of 5-nitro-2,3-dihydro-1-benzofuran-6-amine?
5-nitro-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 180.16 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 25139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).