5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one

C15H18N2O3 — CID 69491246

IUPAC5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(CCCCC[N+](=O)[O-])cc2C12CC2
InChIInChI=1S/C15H18N2O3/c18-14-15(7-8-15)12-10-11(5-6-13(12)16-14)4-2-1-3-9-17(19)20/h5-6,10H,1-4,7-9H2,(H,16,18)
InChIKeyWODZHSWCEPSYOY-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.66
Rot. Bonds6

About 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one

5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (PubChem CID 69491246) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.

Molecular Properties

Compound Name5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
PubChem CID69491246
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one
SMILESO=C1Nc2ccc(CCCCC[N+](=O)[O-])cc2C12CC2
InChIInChI=1S/C15H18N2O3/c18-14-15(7-8-15)12-10-11(5-6-13(12)16-14)4-2-1-3-9-17(19)20/h5-6,10H,1-4,7-9H2,(H,16,18)
InChIKeyWODZHSWCEPSYOY-UHFFFAOYSA-N
XLogP2.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The IUPAC name of 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one (CID 69491246) is 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one.
What is the SMILES notation for 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The canonical SMILES for 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is O=C1Nc2ccc(CCCCC[N+](=O)[O-])cc2C12CC2.
What is the InChIKey of 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
The InChIKey is WODZHSWCEPSYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-15(7-8-15)12-10-11(5-6-13(12)16-14)4-2-1-3-9-17(19)20/h5-6,10H,1-4,7-9H2,(H,16,18).
What are the key properties of 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one?
5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one has a molecular weight of 274.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-nitropentyl)spiro[1H-indole-3,1'-cyclopropane]-2-one is sourced from PubChem (CID 69491246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).