1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate

C15H19NO3 — CID 90376548

IUPAC1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate
SMILESCCC(O[N+](=O)[O-])C1CCC=CC1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-2-15(19-16(17)18)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-6,8-10,13-15H,2,7,11H2,1H3
InChIKeyPPQNSFOPSCDACM-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.72
Rot. Bonds5

About 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate

1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate (PubChem CID 90376548) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate.

Molecular Properties

Compound Name1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate
PubChem CID90376548
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate
SMILESCCC(O[N+](=O)[O-])C1CCC=CC1c1ccccc1
InChIInChI=1S/C15H19NO3/c1-2-15(19-16(17)18)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-6,8-10,13-15H,2,7,11H2,1H3
InChIKeyPPQNSFOPSCDACM-UHFFFAOYSA-N
XLogP3.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(2-phenylcyclohex-3-en-1-yl)propyl nitrate?
The IUPAC name of 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate (CID 90376548) is 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate.
What is the SMILES notation for 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate?
The canonical SMILES for 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate is CCC(O[N+](=O)[O-])C1CCC=CC1c1ccccc1.
What is the InChIKey of 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate?
The InChIKey is PPQNSFOPSCDACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-2-15(19-16(17)18)14-11-7-6-10-13(14)12-8-4-3-5-9-12/h3-6,8-10,13-15H,2,7,11H2,1H3.
What are the key properties of 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate?
1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate has a molecular weight of 261.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylcyclohex-3-en-1-yl)propyl nitrate is sourced from PubChem (CID 90376548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).