2-azidopropan-2-ylbenzene

C9H11N3 — CID 577098

IUPAC2-azidopropan-2-ylbenzene
SMILESCC(C)(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H11N3/c1-9(2,11-12-10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyHLQVRLJKIKHGCE-UHFFFAOYSA-N
MW161.21 g/mol
LogP3.23
Rot. Bonds2

About 2-azidopropan-2-ylbenzene

2-azidopropan-2-ylbenzene (PubChem CID 577098) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-azidopropan-2-ylbenzene.

Molecular Properties

Compound Name2-azidopropan-2-ylbenzene
PubChem CID577098
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-azidopropan-2-ylbenzene
SMILESCC(C)(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C9H11N3/c1-9(2,11-12-10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyHLQVRLJKIKHGCE-UHFFFAOYSA-N
XLogP3.23
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 53.23
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

CID 4771
CID 4771
CID 31862
CID 31862
CID 12152
CID 12152
CID 200391
CID 200391
CID 22031
CID 22031
CID 84340
CID 84340
CID 145976
CID 145976
CID 194548
CID 194548
CID 45036910
CID 45036910
CID 68509
CID 68509
CID 167651
CID 167651
CID 194549
CID 194549

Frequently Asked Questions

What is the IUPAC name of 2-azidopropan-2-ylbenzene?
The IUPAC name of 2-azidopropan-2-ylbenzene (CID 577098) is 2-azidopropan-2-ylbenzene.
What is the SMILES notation for 2-azidopropan-2-ylbenzene?
The canonical SMILES for 2-azidopropan-2-ylbenzene is CC(C)(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-azidopropan-2-ylbenzene?
The InChIKey is HLQVRLJKIKHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-9(2,11-12-10)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of 2-azidopropan-2-ylbenzene?
2-azidopropan-2-ylbenzene has a molecular weight of 161.21 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidopropan-2-ylbenzene is sourced from PubChem (CID 577098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).