2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

C16H21NO2 — CID 146163986

IUPAC2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCOc1ccc(C2(O)C=C(C)C3CC2C3(C)C)cn1
InChIInChI=1S/C16H21NO2/c1-10-8-16(18,13-7-12(10)15(13,2)3)11-5-6-14(19-4)17-9-11/h5-6,8-9,12-13,18H,7H2,1-4H3
InChIKeyVCMPGVLLNWOFAB-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.90
Rot. Bonds2

About 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (PubChem CID 146163986) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
PubChem CID146163986
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCOc1ccc(C2(O)C=C(C)C3CC2C3(C)C)cn1
InChIInChI=1S/C16H21NO2/c1-10-8-16(18,13-7-12(10)15(13,2)3)11-5-6-14(19-4)17-9-11/h5-6,8-9,12-13,18H,7H2,1-4H3
InChIKeyVCMPGVLLNWOFAB-UHFFFAOYSA-N
XLogP2.90
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (CID 146163986) is 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol is COc1ccc(C2(O)C=C(C)C3CC2C3(C)C)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The InChIKey is VCMPGVLLNWOFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10-8-16(18,13-7-12(10)15(13,2)3)11-5-6-14(19-4)17-9-11/h5-6,8-9,12-13,18H,7H2,1-4H3.
What are the key properties of 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol has a molecular weight of 259.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol is sourced from PubChem (CID 146163986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).