[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate

C11H22N2O6 — CID 58209307

IUPAC[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
SMILESCC(C)CCC(C)(C)C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C11H22N2O6/c1-9(2)5-6-11(3,4)7-10(19-13(16)17)8-18-12(14)15/h9-10H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyQXGKGTAVPOJWDT-SNVBAGLBSA-N
MW278.31 g/mol
LogP2.62
Rot. Bonds10

About [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate

[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate (PubChem CID 58209307) has the molecular formula C11H22N2O6 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate.

Molecular Properties

Compound Name[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
PubChem CID58209307
Molecular FormulaC11H22N2O6
Molecular Weight278.31 g/mol
Exact Mass278.15
IUPAC Name[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate
SMILESCC(C)CCC(C)(C)C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C11H22N2O6/c1-9(2)5-6-11(3,4)7-10(19-13(16)17)8-18-12(14)15/h9-10H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyQXGKGTAVPOJWDT-SNVBAGLBSA-N
XLogP2.62
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate?
The IUPAC name of [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate (CID 58209307) is [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate.
What is the SMILES notation for [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate?
The canonical SMILES for [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate is CC(C)CCC(C)(C)C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate?
The InChIKey is QXGKGTAVPOJWDT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H22N2O6/c1-9(2)5-6-11(3,4)7-10(19-13(16)17)8-18-12(14)15/h9-10H,5-8H2,1-4H3/t10-/m1/s1.
What are the key properties of [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate?
[(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate has a molecular weight of 278.31 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,4,7-trimethyl-1-nitrooxyoctan-2-yl] nitrate is sourced from PubChem (CID 58209307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).