5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one

C18H13NO4 — CID 118000468

IUPAC5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2-c1c([N+](=O)[O-])ccc2c1CCC2=O
InChIInChI=1S/C18H13NO4/c20-16-8-5-10-11(16)2-1-3-13(10)18-14-6-9-17(21)12(14)4-7-15(18)19(22)23/h1-4,7H,5-6,8-9H2
InChIKeySOPUIAOZZGGZNV-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.52
Rot. Bonds2

About 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one

5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one (PubChem CID 118000468) has the molecular formula C18H13NO4 and a molecular weight of 307.30 g/mol. Its IUPAC name is 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
PubChem CID118000468
Molecular FormulaC18H13NO4
Molecular Weight307.30 g/mol
Exact Mass307.08
IUPAC Name5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
SMILESO=C1CCc2c1cccc2-c1c([N+](=O)[O-])ccc2c1CCC2=O
InChIInChI=1S/C18H13NO4/c20-16-8-5-10-11(16)2-1-3-13(10)18-14-6-9-17(21)12(14)4-7-15(18)19(22)23/h1-4,7H,5-6,8-9H2
InChIKeySOPUIAOZZGGZNV-UHFFFAOYSA-N
XLogP3.52
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.52
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 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one (CID 118000468) is 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one is O=C1CCc2c1cccc2-c1c([N+](=O)[O-])ccc2c1CCC2=O.
What is the InChIKey of 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one?
The InChIKey is SOPUIAOZZGGZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c20-16-8-5-10-11(16)2-1-3-13(10)18-14-6-9-17(21)12(14)4-7-15(18)19(22)23/h1-4,7H,5-6,8-9H2.
What are the key properties of 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one?
5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one has a molecular weight of 307.30 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 118000468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).