2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate

C15H19NO4 — CID 10540485

IUPAC2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate
SMILESCc1cc2c(c(C)c1CCO[N+](=O)[O-])CC(C)(C)C2=O
InChIInChI=1S/C15H19NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7H,5-6,8H2,1-4H3
InChIKeyPNYVCWGOHTZAPL-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.82
Rot. Bonds4

About 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate

2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate (PubChem CID 10540485) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate
PubChem CID10540485
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate
SMILESCc1cc2c(c(C)c1CCO[N+](=O)[O-])CC(C)(C)C2=O
InChIInChI=1S/C15H19NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7H,5-6,8H2,1-4H3
InChIKeyPNYVCWGOHTZAPL-UHFFFAOYSA-N
XLogP2.82
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.82
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 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate?
The IUPAC name of 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate (CID 10540485) is 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate.
What is the SMILES notation for 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate?
The canonical SMILES for 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate is Cc1cc2c(c(C)c1CCO[N+](=O)[O-])CC(C)(C)C2=O.
What is the InChIKey of 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate?
The InChIKey is PNYVCWGOHTZAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7H,5-6,8H2,1-4H3.
What are the key properties of 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate?
2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate has a molecular weight of 277.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,4,6-tetramethyl-1-oxo-3H-inden-5-yl)ethyl nitrate is sourced from PubChem (CID 10540485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).