1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline

C10H13N — CID 66925930

IUPAC1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline
SMILESC=C1NCCC2CC=CC=C12
InChIInChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-3,5,9,11H,1,4,6-7H2
InChIKeyDOPVCGUFOKCNJU-UHFFFAOYSA-N
MW147.22 g/mol
LogP2.00
Rot. Bonds

About 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline

1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline (PubChem CID 66925930) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline.

Molecular Properties

Compound Name1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline
PubChem CID66925930
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline
SMILESC=C1NCCC2CC=CC=C12
InChIInChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-3,5,9,11H,1,4,6-7H2
InChIKeyDOPVCGUFOKCNJU-UHFFFAOYSA-N
XLogP2.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline 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 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline?
The IUPAC name of 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline (CID 66925930) is 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline.
What is the SMILES notation for 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline?
The canonical SMILES for 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline is C=C1NCCC2CC=CC=C12.
What is the InChIKey of 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline?
The InChIKey is DOPVCGUFOKCNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-3,5,9,11H,1,4,6-7H2.
What are the key properties of 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline?
1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline has a molecular weight of 147.22 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-3,4,4a,5-tetrahydro-2H-isoquinoline is sourced from PubChem (CID 66925930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).