(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate

C15H30N2O4 — CID 126753011

IUPAC(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
SMILESCCC1CC(C)(C)N(O)C(C)(C)C(CO[N+](=O)[O-])C1CC
InChIInChI=1S/C15H30N2O4/c1-7-11-9-14(3,4)16(18)15(5,6)13(12(11)8-2)10-21-17(19)20/h11-13,18H,7-10H2,1-6H3
InChIKeyIVKVHGJQWNDBHS-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.52
Rot. Bonds5

About (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate

(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate (PubChem CID 126753011) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate.

Molecular Properties

Compound Name(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
PubChem CID126753011
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC Name(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate
SMILESCCC1CC(C)(C)N(O)C(C)(C)C(CO[N+](=O)[O-])C1CC
InChIInChI=1S/C15H30N2O4/c1-7-11-9-14(3,4)16(18)15(5,6)13(12(11)8-2)10-21-17(19)20/h11-13,18H,7-10H2,1-6H3
InChIKeyIVKVHGJQWNDBHS-UHFFFAOYSA-N
XLogP3.52
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.52
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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Related Compounds

[1-hydroxy-2,2,5,5-tetramethyl-4-(nitrooxymethyl)pyrrolidin-3-yl]methyl nitrate
CID 126759936
(4-formamido-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 123872105
1-acetyloxy-2,2,6,6-tetramethyl-3-(nitrooxymethyl)piperidine-4-carboxylic acid
CID 85470233
CID 53356909
CID 53356909
2-[2-(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl nitrate
CID 11659932
[(3R)-1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl]methoxy-methyl-oxo-sulfanylidene-λ6-sulfane
CID 98005752
(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl nitrate
CID 141421485
(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)oxy-methoxy-oxoazanium
CID 90390531
tetrakis[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] ethene-1,1,2,2-tetracarboxylate
CID 138724239
(2,2,6,6-tetramethyl-3,4-dinitrooxypiperidin-1-yl) propanoate
CID 85469903
1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-ol
CID 551669
(3S)-1-hydroxy-2,2,5,5-tetramethylpyrrolidine-3-carboxylic acid
CID 854503

Frequently Asked Questions

What is the IUPAC name of (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate?
The IUPAC name of (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate (CID 126753011) is (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate.
What is the SMILES notation for (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate?
The canonical SMILES for (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate is CCC1CC(C)(C)N(O)C(C)(C)C(CO[N+](=O)[O-])C1CC.
What is the InChIKey of (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate?
The InChIKey is IVKVHGJQWNDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-7-11-9-14(3,4)16(18)15(5,6)13(12(11)8-2)10-21-17(19)20/h11-13,18H,7-10H2,1-6H3.
What are the key properties of (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate?
(4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate has a molecular weight of 302.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diethyl-1-hydroxy-2,2,7,7-tetramethylazepan-3-yl)methyl nitrate is sourced from PubChem (CID 126753011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).