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

C15H21NO4 — CID 10492931

IUPAC2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate
SMILESCc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2
InChIInChI=1S/C15H21NO4/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-20-16(18)19/h6,17H,4-5,7-9H2,1-3H3
InChIKeyQSUQUBXHKRJDDZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.36
Rot. Bonds5

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

2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate (PubChem CID 10492931) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate
PubChem CID10492931
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate
SMILESCc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2
InChIInChI=1S/C15H21NO4/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-20-16(18)19/h6,17H,4-5,7-9H2,1-3H3
InChIKeyQSUQUBXHKRJDDZ-UHFFFAOYSA-N
XLogP2.36
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
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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Related Compounds

(2,3-dihydro-1H-inden-5-yl)methanol
CID 330183
11-Hydroxydehydrobotrydienol
CID 10658336
Dehydrobotrydienol
CID 10728408
Alcyopterosins O
CID 10847307
12-Hydroxydehydrobotrydienol
CID 10610690
(2,4,6-Trimethyl-1,3-phenylene)dimethanol
CID 595604
2-(2,2,4,6-Tetramethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-ol
CID 13857689
Alcyopterosin H
CID 10516792
Alcyopterosin D
CID 10682272
Alcyopterosin B
CID 10754035
Alcyopterosin J
CID 10780043
Russujaponol F
CID 101416477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
The IUPAC name of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate (CID 10492931) is 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
The canonical SMILES for 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate is Cc1cc2c(c(CO)c1CCO[N+](=O)[O-])CC(C)(C)C2.
What is the InChIKey of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
The InChIKey is QSUQUBXHKRJDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-20-16(18)19/h6,17H,4-5,7-9H2,1-3H3.
What are the key properties of 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate has a molecular weight of 279.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethyl nitrate is sourced from PubChem (CID 10492931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).