2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane

C16H26N2O — CID 58978786

IUPAC2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane
SMILES[N-]=[N+]=C(CCC1CC2CCC1O2)CC1CCCCC1
InChIInChI=1S/C16H26N2O/c17-18-14(10-12-4-2-1-3-5-12)7-6-13-11-15-8-9-16(13)19-15/h12-13,15-16H,1-11H2
InChIKeyKVWFDRVFVGTHGI-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.98
Rot. Bonds5

About 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane

2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane (PubChem CID 58978786) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane
PubChem CID58978786
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane
SMILES[N-]=[N+]=C(CCC1CC2CCC1O2)CC1CCCCC1
InChIInChI=1S/C16H26N2O/c17-18-14(10-12-4-2-1-3-5-12)7-6-13-11-15-8-9-16(13)19-15/h12-13,15-16H,1-11H2
InChIKeyKVWFDRVFVGTHGI-UHFFFAOYSA-N
XLogP3.98
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane (CID 58978786) is 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane is [N-]=[N+]=C(CCC1CC2CCC1O2)CC1CCCCC1.
What is the InChIKey of 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is KVWFDRVFVGTHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c17-18-14(10-12-4-2-1-3-5-12)7-6-13-11-15-8-9-16(13)19-15/h12-13,15-16H,1-11H2.
What are the key properties of 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane?
2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 262.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-cyclohexyl-3-diazobutyl]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58978786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).