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

C9H7NO3 — CID 45072698

IUPAC7-nitro-2,3-dihydroinden-1-one
SMILESO=C1CCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C9H7NO3/c11-8-5-4-6-2-1-3-7(9(6)8)10(12)13/h1-3H,4-5H2
InChIKeyFFNWINZISCEKBH-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.72
Rot. Bonds1

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

7-nitro-2,3-dihydroinden-1-one (PubChem CID 45072698) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 7-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-nitro-2,3-dihydroinden-1-one
PubChem CID45072698
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name7-nitro-2,3-dihydroinden-1-one
SMILESO=C1CCc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C9H7NO3/c11-8-5-4-6-2-1-3-7(9(6)8)10(12)13/h1-3H,4-5H2
InChIKeyFFNWINZISCEKBH-UHFFFAOYSA-N
XLogP1.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
CID 70940122
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7-propan-2-yl-2,3-dihydroinden-1-one
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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 7-nitro-2,3-dihydroinden-1-one (CID 45072698) is 7-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 7-nitro-2,3-dihydroinden-1-one is O=C1CCc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 7-nitro-2,3-dihydroinden-1-one?
The InChIKey is FFNWINZISCEKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-8-5-4-6-2-1-3-7(9(6)8)10(12)13/h1-3H,4-5H2.
What are the key properties of 7-nitro-2,3-dihydroinden-1-one?
7-nitro-2,3-dihydroinden-1-one has a molecular weight of 177.16 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 45072698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).