1-(2-methylidenecyclohexyl)isoquinoline

C16H17N — CID 90912749

IUPAC1-(2-methylidenecyclohexyl)isoquinoline
SMILESC=C1CCCCC1c1nccc2ccccc12
InChIInChI=1S/C16H17N/c1-12-6-2-4-8-14(12)16-15-9-5-3-7-13(15)10-11-17-16/h3,5,7,9-11,14H,1-2,4,6,8H2
InChIKeyZSPHSCCIYXDBAE-UHFFFAOYSA-N
MW223.32 g/mol
LogP4.45
Rot. Bonds1

About 1-(2-methylidenecyclohexyl)isoquinoline

1-(2-methylidenecyclohexyl)isoquinoline (PubChem CID 90912749) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(2-methylidenecyclohexyl)isoquinoline.

Molecular Properties

Compound Name1-(2-methylidenecyclohexyl)isoquinoline
PubChem CID90912749
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC Name1-(2-methylidenecyclohexyl)isoquinoline
SMILESC=C1CCCCC1c1nccc2ccccc12
InChIInChI=1S/C16H17N/c1-12-6-2-4-8-14(12)16-15-9-5-3-7-13(15)10-11-17-16/h3,5,7,9-11,14H,1-2,4,6,8H2
InChIKeyZSPHSCCIYXDBAE-UHFFFAOYSA-N
XLogP4.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-methylidenecyclohexyl)isoquinoline?
The IUPAC name of 1-(2-methylidenecyclohexyl)isoquinoline (CID 90912749) is 1-(2-methylidenecyclohexyl)isoquinoline.
What is the SMILES notation for 1-(2-methylidenecyclohexyl)isoquinoline?
The canonical SMILES for 1-(2-methylidenecyclohexyl)isoquinoline is C=C1CCCCC1c1nccc2ccccc12.
What is the InChIKey of 1-(2-methylidenecyclohexyl)isoquinoline?
The InChIKey is ZSPHSCCIYXDBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N/c1-12-6-2-4-8-14(12)16-15-9-5-3-7-13(15)10-11-17-16/h3,5,7,9-11,14H,1-2,4,6,8H2.
What are the key properties of 1-(2-methylidenecyclohexyl)isoquinoline?
1-(2-methylidenecyclohexyl)isoquinoline has a molecular weight of 223.32 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenecyclohexyl)isoquinoline is sourced from PubChem (CID 90912749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).