2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate

C13H26N2O3 — CID 58782346

IUPAC2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate
SMILESCC(C)CCCC1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C13H26N2O3/c1-12(2)4-3-5-13-6-8-14(9-7-13)10-11-18-15(16)17/h12-13H,3-11H2,1-2H3
InChIKeyWWKCAYWQJPMPRJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.73
Rot. Bonds8

About 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate

2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate (PubChem CID 58782346) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate.

Molecular Properties

Compound Name2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate
PubChem CID58782346
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate
SMILESCC(C)CCCC1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C13H26N2O3/c1-12(2)4-3-5-13-6-8-14(9-7-13)10-11-18-15(16)17/h12-13H,3-11H2,1-2H3
InChIKeyWWKCAYWQJPMPRJ-UHFFFAOYSA-N
XLogP2.73
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
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'}

Analyze 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate?
The IUPAC name of 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate (CID 58782346) is 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate.
What is the SMILES notation for 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate?
The canonical SMILES for 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate is CC(C)CCCC1CCN(CCO[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate?
The InChIKey is WWKCAYWQJPMPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-12(2)4-3-5-13-6-8-14(9-7-13)10-11-18-15(16)17/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate?
2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate has a molecular weight of 258.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpentyl)piperidin-1-yl]ethyl nitrate is sourced from PubChem (CID 58782346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).