4-hydroxy-7-nitro-2,3-dihydroinden-1-one

C9H7NO4 — CID 45098735

IUPAC4-hydroxy-7-nitro-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(O)ccc([N+](=O)[O-])c21
InChIInChI=1S/C9H7NO4/c11-7-4-2-6(10(13)14)9-5(7)1-3-8(9)12/h2,4,11H,1,3H2
InChIKeyIQEZQRDBKIFURE-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.43
Rot. Bonds1

About 4-hydroxy-7-nitro-2,3-dihydroinden-1-one

4-hydroxy-7-nitro-2,3-dihydroinden-1-one (PubChem CID 45098735) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 4-hydroxy-7-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-hydroxy-7-nitro-2,3-dihydroinden-1-one
PubChem CID45098735
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name4-hydroxy-7-nitro-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(O)ccc([N+](=O)[O-])c21
InChIInChI=1S/C9H7NO4/c11-7-4-2-6(10(13)14)9-5(7)1-3-8(9)12/h2,4,11H,1,3H2
InChIKeyIQEZQRDBKIFURE-UHFFFAOYSA-N
XLogP1.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-hydroxy-7-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 4-hydroxy-7-nitro-2,3-dihydroinden-1-one (CID 45098735) is 4-hydroxy-7-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-hydroxy-7-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 4-hydroxy-7-nitro-2,3-dihydroinden-1-one is O=C1CCc2c(O)ccc([N+](=O)[O-])c21.
What is the InChIKey of 4-hydroxy-7-nitro-2,3-dihydroinden-1-one?
The InChIKey is IQEZQRDBKIFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-7-4-2-6(10(13)14)9-5(7)1-3-8(9)12/h2,4,11H,1,3H2.
What are the key properties of 4-hydroxy-7-nitro-2,3-dihydroinden-1-one?
4-hydroxy-7-nitro-2,3-dihydroinden-1-one has a molecular weight of 193.16 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 45098735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).