[(E,3S)-3-azido-2-methylbut-1-enyl]benzene

C11H13N3 — CID 125493419

IUPAC[(E,3S)-3-azido-2-methylbut-1-enyl]benzene
SMILESC/C(=C\c1ccccc1)[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C11H13N3/c1-9(10(2)13-14-12)8-11-6-4-3-5-7-11/h3-8,10H,1-2H3/b9-8+/t10-/m0/s1
InChIKeyGAYCFBWANBHUNJ-DDXVTDLHSA-N
MW187.25 g/mol
LogP3.79
Rot. Bonds3

About [(E,3S)-3-azido-2-methylbut-1-enyl]benzene

[(E,3S)-3-azido-2-methylbut-1-enyl]benzene (PubChem CID 125493419) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is [(E,3S)-3-azido-2-methylbut-1-enyl]benzene.

Molecular Properties

Compound Name[(E,3S)-3-azido-2-methylbut-1-enyl]benzene
PubChem CID125493419
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name[(E,3S)-3-azido-2-methylbut-1-enyl]benzene
SMILESC/C(=C\c1ccccc1)[C@H](C)N=[N+]=[N-]
InChIInChI=1S/C11H13N3/c1-9(10(2)13-14-12)8-11-6-4-3-5-7-11/h3-8,10H,1-2H3/b9-8+/t10-/m0/s1
InChIKeyGAYCFBWANBHUNJ-DDXVTDLHSA-N
XLogP3.79
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 53.79
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 [(E,3S)-3-azido-2-methylbut-1-enyl]benzene?
The IUPAC name of [(E,3S)-3-azido-2-methylbut-1-enyl]benzene (CID 125493419) is [(E,3S)-3-azido-2-methylbut-1-enyl]benzene.
What is the SMILES notation for [(E,3S)-3-azido-2-methylbut-1-enyl]benzene?
The canonical SMILES for [(E,3S)-3-azido-2-methylbut-1-enyl]benzene is C/C(=C\c1ccccc1)[C@H](C)N=[N+]=[N-].
What is the InChIKey of [(E,3S)-3-azido-2-methylbut-1-enyl]benzene?
The InChIKey is GAYCFBWANBHUNJ-DDXVTDLHSA-N. The full InChI is InChI=1S/C11H13N3/c1-9(10(2)13-14-12)8-11-6-4-3-5-7-11/h3-8,10H,1-2H3/b9-8+/t10-/m0/s1.
What are the key properties of [(E,3S)-3-azido-2-methylbut-1-enyl]benzene?
[(E,3S)-3-azido-2-methylbut-1-enyl]benzene has a molecular weight of 187.25 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3-azido-2-methylbut-1-enyl]benzene is sourced from PubChem (CID 125493419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).