[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene

C9H9N3 — CID 134984929

IUPAC[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene
SMILES[2H][C@H]1C[C@]1(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H9N3/c10-12-11-9(6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2/i6D/t6-,9-/m0/s1
InChIKeyNIMIJISAIVNDTM-IMHBHJFFSA-N
MW160.20 g/mol
LogP2.99
Rot. Bonds2

About [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene

[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene (PubChem CID 134984929) has the molecular formula C9H9N3 and a molecular weight of 160.20 g/mol. Its IUPAC name is [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene.

Molecular Properties

Compound Name[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene
PubChem CID134984929
Molecular FormulaC9H9N3
Molecular Weight160.20 g/mol
Exact Mass160.09
IUPAC Name[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene
SMILES[2H][C@H]1C[C@]1(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H9N3/c10-12-11-9(6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2/i6D/t6-,9-/m0/s1
InChIKeyNIMIJISAIVNDTM-IMHBHJFFSA-N
XLogP2.99
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene?
The IUPAC name of [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene (CID 134984929) is [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene.
What is the SMILES notation for [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene?
The canonical SMILES for [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene is [2H][C@H]1C[C@]1(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene?
The InChIKey is NIMIJISAIVNDTM-IMHBHJFFSA-N. The full InChI is InChI=1S/C9H9N3/c10-12-11-9(6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2/i6D/t6-,9-/m0/s1.
What are the key properties of [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene?
[(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene has a molecular weight of 160.20 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-azido-2-deuteriocyclopropyl]benzene is sourced from PubChem (CID 134984929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).