1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline

C9H10N2 — CID 102362471

IUPAC1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline
SMILESc1ccc2c(c1)CCN1NC21
InChIInChI=1S/C9H10N2/c1-2-4-8-7(3-1)5-6-11-9(8)10-11/h1-4,9-10H,5-6H2
InChIKeyBJMXPXPSUYUTIM-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.06
Rot. Bonds

About 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline

1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline (PubChem CID 102362471) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline.

Molecular Properties

Compound Name1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline
PubChem CID102362471
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline
SMILESc1ccc2c(c1)CCN1NC21
InChIInChI=1S/C9H10N2/c1-2-4-8-7(3-1)5-6-11-9(8)10-11/h1-4,9-10H,5-6H2
InChIKeyBJMXPXPSUYUTIM-UHFFFAOYSA-N
XLogP1.06
TPSA24.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-piperazin-1-yl-1,2,3,4-tetrahydroisoquinoline
CID 91044952
5-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 67824491
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
2-methyl-3,4-dihydro-1H-isoquinoline-1-thiol
CID 116995589
(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
CID 175310429
1-bromo-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 146165240
(5S)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-amine
CID 141299186
1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonitrile
CID 76901069
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 4314166
10-azatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),13,15-triene
CID 20593971

Frequently Asked Questions

What is the IUPAC name of 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline?
The IUPAC name of 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline (CID 102362471) is 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline.
What is the SMILES notation for 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline?
The canonical SMILES for 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline is c1ccc2c(c1)CCN1NC21.
What is the InChIKey of 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline?
The InChIKey is BJMXPXPSUYUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-2-4-8-7(3-1)5-6-11-9(8)10-11/h1-4,9-10H,5-6H2.
What are the key properties of 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline?
1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline has a molecular weight of 146.19 g/mol, XLogP of 1.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,8b-tetrahydrodiazirino[3,1-a]isoquinoline is sourced from PubChem (CID 102362471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).