2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate

C15H19NO5 — CID 10780043

IUPAC2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate
SMILESCc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2=O
InChIInChI=1S/C15H19NO5/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-21-16(19)20/h6,17H,4-5,7-8H2,1-3H3
InChIKeyWHOGGDBUMYFNQX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate

2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate (PubChem CID 10780043) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate
PubChem CID10780043
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate
SMILESCc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2=O
InChIInChI=1S/C15H19NO5/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-21-16(19)20/h6,17H,4-5,7-8H2,1-3H3
InChIKeyWHOGGDBUMYFNQX-UHFFFAOYSA-N
XLogP2.00
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate (CID 10780043) is 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate is Cc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2=O.
What is the InChIKey of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate?
The InChIKey is WHOGGDBUMYFNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-9-6-11-12(7-15(2,3)14(11)18)13(8-17)10(9)4-5-21-16(19)20/h6,17H,4-5,7-8H2,1-3H3.
What are the key properties of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate?
2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate has a molecular weight of 293.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1-oxo-3H-inden-5-yl]ethyl nitrate is sourced from PubChem (CID 10780043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).