(2S)-2-benzyl-2H-azirine

C9H9N — CID 155642978

IUPAC(2S)-2-benzyl-2H-azirine
SMILESC1=N[C@H]1Cc1ccccc1
InChIInChI=1S/C9H9N/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,7,9H,6H2/t9-/m0/s1
InChIKeyRQHGSQNYWKLUHE-VIFPVBQESA-N
MW131.18 g/mol
LogP1.68
Rot. Bonds2

About (2S)-2-benzyl-2H-azirine

(2S)-2-benzyl-2H-azirine (PubChem CID 155642978) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is (2S)-2-benzyl-2H-azirine.

Molecular Properties

Compound Name(2S)-2-benzyl-2H-azirine
PubChem CID155642978
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name(2S)-2-benzyl-2H-azirine
SMILESC1=N[C@H]1Cc1ccccc1
InChIInChI=1S/C9H9N/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,7,9H,6H2/t9-/m0/s1
InChIKeyRQHGSQNYWKLUHE-VIFPVBQESA-N
XLogP1.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2H-azirine?
The IUPAC name of (2S)-2-benzyl-2H-azirine (CID 155642978) is (2S)-2-benzyl-2H-azirine.
What is the SMILES notation for (2S)-2-benzyl-2H-azirine?
The canonical SMILES for (2S)-2-benzyl-2H-azirine is C1=N[C@H]1Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-2H-azirine?
The InChIKey is RQHGSQNYWKLUHE-VIFPVBQESA-N. The full InChI is InChI=1S/C9H9N/c1-2-4-8(5-3-1)6-9-7-10-9/h1-5,7,9H,6H2/t9-/m0/s1.
What are the key properties of (2S)-2-benzyl-2H-azirine?
(2S)-2-benzyl-2H-azirine has a molecular weight of 131.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2H-azirine is sourced from PubChem (CID 155642978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).