3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium

C12H13NY-2 — CID 59807163

IUPAC3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium
SMILES[H]/[C-]=C/C1=[C-]CC2=C(CC=CC2)CN1.[Y]
InChIInChI=1S/C12H13N.Y/c1-2-12-8-7-10-5-3-4-6-11(10)9-13-12;/h1-4,13H,5-7,9H2;/q-2;
InChIKeyJCLCKINDWTUBSL-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.30
Rot. Bonds1

About 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium

3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium (PubChem CID 59807163) has the molecular formula C12H13NY-2 and a molecular weight of 260.15 g/mol. Its IUPAC name is 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium.

Molecular Properties

Compound Name3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium
PubChem CID59807163
Molecular FormulaC12H13NY-2
Molecular Weight260.15 g/mol
Exact Mass260.01
IUPAC Name3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium
SMILES[H]/[C-]=C/C1=[C-]CC2=C(CC=CC2)CN1.[Y]
InChIInChI=1S/C12H13N.Y/c1-2-12-8-7-10-5-3-4-6-11(10)9-13-12;/h1-4,13H,5-7,9H2;/q-2;
InChIKeyJCLCKINDWTUBSL-UHFFFAOYSA-N
XLogP2.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 87079834
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CID 20349835
1,2,5,6,7,8-Hexahydroquinoline
CID 53784000
Hexahydrocyclohept[b]indole
CID 87440723
Dihydroindeno[1,2-b]pyridine
CID 129712711
1,2-Dihydro-1-azaazulene
CID 129741193
Tetra-hydrocyclopenta[b]azepine
CID 129742811
4-Fluoro-2-methyl-1,5,8,8a-tetrahydrocyclohepta[b]pyrrole
CID 167213704
3-Fluoro-8-methyl-7-azabicyclo[4.3.1]deca-1(10),2,4,6(10)-tetraene
CID 176543997
Dihydrocyclopentindole
CID 129730448

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium?
The IUPAC name of 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium (CID 59807163) is 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium.
What is the SMILES notation for 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium?
The canonical SMILES for 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium is [H]/[C-]=C/C1=[C-]CC2=C(CC=CC2)CN1.[Y].
What is the InChIKey of 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium?
The InChIKey is JCLCKINDWTUBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.Y/c1-2-12-8-7-10-5-3-4-6-11(10)9-13-12;/h1-4,13H,5-7,9H2;/q-2;.
What are the key properties of 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium?
3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium has a molecular weight of 260.15 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1,2,4,5,6,9-hexahydro-2-benzazepin-4-ide;yttrium is sourced from PubChem (CID 59807163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).