[(2S,3S)-3-azidobutan-2-yl]benzene

C10H13N3 — CID 131049282

IUPAC[(2S,3S)-3-azidobutan-2-yl]benzene
SMILESC[C@H](N=[N+]=[N-])[C@@H](C)c1ccccc1
InChIInChI=1S/C10H13N3/c1-8(9(2)12-13-11)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9+/m1/s1
InChIKeyMRUQLDBOMXFTFB-BDAKNGLRSA-N
MW175.24 g/mol
LogP3.49
Rot. Bonds3

About [(2S,3S)-3-azidobutan-2-yl]benzene

[(2S,3S)-3-azidobutan-2-yl]benzene (PubChem CID 131049282) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is [(2S,3S)-3-azidobutan-2-yl]benzene.

Molecular Properties

Compound Name[(2S,3S)-3-azidobutan-2-yl]benzene
PubChem CID131049282
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name[(2S,3S)-3-azidobutan-2-yl]benzene
SMILESC[C@H](N=[N+]=[N-])[C@@H](C)c1ccccc1
InChIInChI=1S/C10H13N3/c1-8(9(2)12-13-11)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9+/m1/s1
InChIKeyMRUQLDBOMXFTFB-BDAKNGLRSA-N
XLogP3.49
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 53.49
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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Related Compounds

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[(1R)-1,3-diazido-3-phenylpropyl]benzene
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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-azidobutan-2-yl]benzene?
The IUPAC name of [(2S,3S)-3-azidobutan-2-yl]benzene (CID 131049282) is [(2S,3S)-3-azidobutan-2-yl]benzene.
What is the SMILES notation for [(2S,3S)-3-azidobutan-2-yl]benzene?
The canonical SMILES for [(2S,3S)-3-azidobutan-2-yl]benzene is C[C@H](N=[N+]=[N-])[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-azidobutan-2-yl]benzene?
The InChIKey is MRUQLDBOMXFTFB-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H13N3/c1-8(9(2)12-13-11)10-6-4-3-5-7-10/h3-9H,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(2S,3S)-3-azidobutan-2-yl]benzene?
[(2S,3S)-3-azidobutan-2-yl]benzene has a molecular weight of 175.24 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-azidobutan-2-yl]benzene is sourced from PubChem (CID 131049282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).