4-nitro-3-oxo-1,2-dihydroinden-5-olate

C9H6NO4- — CID 6946836

IUPAC4-nitro-3-oxo-1,2-dihydroinden-5-olate
SMILESO=C1CCc2ccc([O-])c([N+](=O)[O-])c21
InChIInChI=1S/C9H7NO4/c11-6-3-1-5-2-4-7(12)9(8(5)6)10(13)14/h2,4,12H,1,3H2/p-1
InChIKeyOMSIDHRDOFJRKC-UHFFFAOYSA-M
MW192.15 g/mol
LogP0.80
Rot. Bonds1

About 4-nitro-3-oxo-1,2-dihydroinden-5-olate

4-nitro-3-oxo-1,2-dihydroinden-5-olate (PubChem CID 6946836) has the molecular formula C9H6NO4- and a molecular weight of 192.15 g/mol. Its IUPAC name is 4-nitro-3-oxo-1,2-dihydroinden-5-olate.

Molecular Properties

Compound Name4-nitro-3-oxo-1,2-dihydroinden-5-olate
PubChem CID6946836
Molecular FormulaC9H6NO4-
Molecular Weight192.15 g/mol
Exact Mass192.03
IUPAC Name4-nitro-3-oxo-1,2-dihydroinden-5-olate
SMILESO=C1CCc2ccc([O-])c([N+](=O)[O-])c21
InChIInChI=1S/C9H7NO4/c11-6-3-1-5-2-4-7(12)9(8(5)6)10(13)14/h2,4,12H,1,3H2/p-1
InChIKeyOMSIDHRDOFJRKC-UHFFFAOYSA-M
XLogP0.80
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.15
LogP ≤ 50.80
H-Bond Donors ≤ 50
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-nitro-3-oxo-1,2-dihydroinden-5-olate?
The IUPAC name of 4-nitro-3-oxo-1,2-dihydroinden-5-olate (CID 6946836) is 4-nitro-3-oxo-1,2-dihydroinden-5-olate.
What is the SMILES notation for 4-nitro-3-oxo-1,2-dihydroinden-5-olate?
The canonical SMILES for 4-nitro-3-oxo-1,2-dihydroinden-5-olate is O=C1CCc2ccc([O-])c([N+](=O)[O-])c21.
What is the InChIKey of 4-nitro-3-oxo-1,2-dihydroinden-5-olate?
The InChIKey is OMSIDHRDOFJRKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7NO4/c11-6-3-1-5-2-4-7(12)9(8(5)6)10(13)14/h2,4,12H,1,3H2/p-1.
What are the key properties of 4-nitro-3-oxo-1,2-dihydroinden-5-olate?
4-nitro-3-oxo-1,2-dihydroinden-5-olate has a molecular weight of 192.15 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-oxo-1,2-dihydroinden-5-olate is sourced from PubChem (CID 6946836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).