3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol

C8H8N2O4 — CID 130054168

IUPAC3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol
SMILESNC1COc2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C8H8N2O4/c9-5-3-14-8-2-6(10(12)13)7(11)1-4(5)8/h1-2,5,11H,3,9H2
InChIKeyJOTZEEHKGYFQFV-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.69
Rot. Bonds1

About 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol

3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 130054168) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol
PubChem CID130054168
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol
SMILESNC1COc2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C8H8N2O4/c9-5-3-14-8-2-6(10(12)13)7(11)1-4(5)8/h1-2,5,11H,3,9H2
InChIKeyJOTZEEHKGYFQFV-UHFFFAOYSA-N
XLogP0.69
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol (CID 130054168) is 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol is NC1COc2cc([N+](=O)[O-])c(O)cc21.
What is the InChIKey of 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is JOTZEEHKGYFQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c9-5-3-14-8-2-6(10(12)13)7(11)1-4(5)8/h1-2,5,11H,3,9H2.
What are the key properties of 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol?
3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 196.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-nitro-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 130054168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).