1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate

C14H19NO3 — CID 59188239

IUPAC1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate
SMILESO=[N+]([O-])OC12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C14H19NO3/c16-15(17)18-14-6-8-2-10-9-1-7(4-12(10)14)5-13(14)11(9)3-8/h7-13H,1-6H2
InChIKeyVLDVFHVFSQWZOK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.66
Rot. Bonds2

About 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate

1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate (PubChem CID 59188239) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate.

Molecular Properties

Compound Name1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate
PubChem CID59188239
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate
SMILESO=[N+]([O-])OC12CC3CC4C5CC(CC41)CC2C5C3
InChIInChI=1S/C14H19NO3/c16-15(17)18-14-6-8-2-10-9-1-7(4-12(10)14)5-13(14)11(9)3-8/h7-13H,1-6H2
InChIKeyVLDVFHVFSQWZOK-UHFFFAOYSA-N
XLogP2.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate?
The IUPAC name of 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate (CID 59188239) is 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate.
What is the SMILES notation for 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate?
The canonical SMILES for 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate is O=[N+]([O-])OC12CC3CC4C5CC(CC41)CC2C5C3.
What is the InChIKey of 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate?
The InChIKey is VLDVFHVFSQWZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-15(17)18-14-6-8-2-10-9-1-7(4-12(10)14)5-13(14)11(9)3-8/h7-13H,1-6H2.
What are the key properties of 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate?
1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate has a molecular weight of 249.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl nitrate is sourced from PubChem (CID 59188239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).