2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate

C15H21NO4 — CID 10516792

IUPAC2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate
SMILESCc1cc2c(c(C)c1CCO[N+](=O)[O-])CC(C)(C)[C@H]2O
InChIInChI=1S/C15H21NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7,14,17H,5-6,8H2,1-4H3/t14-/m0/s1
InChIKeyQCCAHYCTJMRAJO-AWEZNQCLSA-N
MW279.34 g/mol
LogP2.67
Rot. Bonds4

About 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate

2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate (PubChem CID 10516792) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate
PubChem CID10516792
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate
SMILESCc1cc2c(c(C)c1CCO[N+](=O)[O-])CC(C)(C)[C@H]2O
InChIInChI=1S/C15H21NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7,14,17H,5-6,8H2,1-4H3/t14-/m0/s1
InChIKeyQCCAHYCTJMRAJO-AWEZNQCLSA-N
XLogP2.67
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.67
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

11-Hydroxydehydrobotrydienol
CID 10658336
Dehydrobotrydienol
CID 10728408
Alcyopterosins O
CID 10847307
12-Hydroxydehydrobotrydienol
CID 10610690
Anmindenol B
CID 90682924
Alcyopterosin G
CID 10492931
Alcyopterosin B
CID 10754035
Russujaponol F
CID 101416477
7-methyl-2,3-dihydro-1H-inden-1-ol
CID 23082867
(1S,2S)-2,6-dimethyl-2,3-dihydro-1H-inden-1-ol
CID 102085537
6-tert-butyl-2,3-dihydro-1H-inden-1-ol
CID 18402850
(1S,2R,3R)-2-(2-hydroxypropan-2-yl)-4,7-dimethyl-3-(2-methylprop-1-enyl)-2,3-dihydro-1H-inden-1-ol
CID 71600585

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
The IUPAC name of 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate (CID 10516792) is 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate.
What is the SMILES notation for 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
The canonical SMILES for 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate is Cc1cc2c(c(C)c1CCO[N+](=O)[O-])CC(C)(C)[C@H]2O.
What is the InChIKey of 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
The InChIKey is QCCAHYCTJMRAJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-7-12-13(8-15(3,4)14(12)17)10(2)11(9)5-6-20-16(18)19/h7,14,17H,5-6,8H2,1-4H3/t14-/m0/s1.
What are the key properties of 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate?
2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate has a molecular weight of 279.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-hydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl]ethyl nitrate is sourced from PubChem (CID 10516792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).