1,1a,2,3-tetrahydroindeno[1,2-b]azirine

C9H9N — CID 88623123

IUPAC1,1a,2,3-tetrahydroindeno[1,2-b]azirine
SMILESC1=CC2=C(CC1)C1NC1=C2
InChIInChI=1S/C9H9N/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1,3,5,9-10H,2,4H2
InChIKeyNUSGZSSYYHDWTL-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.50
Rot. Bonds

About 1,1a,2,3-tetrahydroindeno[1,2-b]azirine

1,1a,2,3-tetrahydroindeno[1,2-b]azirine (PubChem CID 88623123) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 1,1a,2,3-tetrahydroindeno[1,2-b]azirine.

Molecular Properties

Compound Name1,1a,2,3-tetrahydroindeno[1,2-b]azirine
PubChem CID88623123
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name1,1a,2,3-tetrahydroindeno[1,2-b]azirine
SMILESC1=CC2=C(CC1)C1NC1=C2
InChIInChI=1S/C9H9N/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1,3,5,9-10H,2,4H2
InChIKeyNUSGZSSYYHDWTL-UHFFFAOYSA-N
XLogP1.50
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1a,2,3-tetrahydroindeno[1,2-b]azirine?
The IUPAC name of 1,1a,2,3-tetrahydroindeno[1,2-b]azirine (CID 88623123) is 1,1a,2,3-tetrahydroindeno[1,2-b]azirine.
What is the SMILES notation for 1,1a,2,3-tetrahydroindeno[1,2-b]azirine?
The canonical SMILES for 1,1a,2,3-tetrahydroindeno[1,2-b]azirine is C1=CC2=C(CC1)C1NC1=C2.
What is the InChIKey of 1,1a,2,3-tetrahydroindeno[1,2-b]azirine?
The InChIKey is NUSGZSSYYHDWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1,3,5,9-10H,2,4H2.
What are the key properties of 1,1a,2,3-tetrahydroindeno[1,2-b]azirine?
1,1a,2,3-tetrahydroindeno[1,2-b]azirine has a molecular weight of 131.18 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1a,2,3-tetrahydroindeno[1,2-b]azirine is sourced from PubChem (CID 88623123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).