2-(1,2,2-tribromocyclohexyl)acetyl azide

C8H10Br3N3O — CID 54315032

IUPAC2-(1,2,2-tribromocyclohexyl)acetyl azide
SMILES[N-]=[N+]=NC(=O)CC1(Br)CCCCC1(Br)Br
InChIInChI=1S/C8H10Br3N3O/c9-7(5-6(15)13-14-12)3-1-2-4-8(7,10)11/h1-5H2
InChIKeySNOOCCLOSXEWJX-UHFFFAOYSA-N
MW403.90 g/mol
LogP4.41
Rot. Bonds2

About 2-(1,2,2-tribromocyclohexyl)acetyl azide

2-(1,2,2-tribromocyclohexyl)acetyl azide (PubChem CID 54315032) has the molecular formula C8H10Br3N3O and a molecular weight of 403.90 g/mol. Its IUPAC name is 2-(1,2,2-tribromocyclohexyl)acetyl azide.

Molecular Properties

Compound Name2-(1,2,2-tribromocyclohexyl)acetyl azide
PubChem CID54315032
Molecular FormulaC8H10Br3N3O
Molecular Weight403.90 g/mol
Exact Mass400.84
IUPAC Name2-(1,2,2-tribromocyclohexyl)acetyl azide
SMILES[N-]=[N+]=NC(=O)CC1(Br)CCCCC1(Br)Br
InChIInChI=1S/C8H10Br3N3O/c9-7(5-6(15)13-14-12)3-1-2-4-8(7,10)11/h1-5H2
InChIKeySNOOCCLOSXEWJX-UHFFFAOYSA-N
XLogP4.41
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.90
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 2-(1,2,2-tribromocyclohexyl)acetyl azide?
The IUPAC name of 2-(1,2,2-tribromocyclohexyl)acetyl azide (CID 54315032) is 2-(1,2,2-tribromocyclohexyl)acetyl azide.
What is the SMILES notation for 2-(1,2,2-tribromocyclohexyl)acetyl azide?
The canonical SMILES for 2-(1,2,2-tribromocyclohexyl)acetyl azide is [N-]=[N+]=NC(=O)CC1(Br)CCCCC1(Br)Br.
What is the InChIKey of 2-(1,2,2-tribromocyclohexyl)acetyl azide?
The InChIKey is SNOOCCLOSXEWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br3N3O/c9-7(5-6(15)13-14-12)3-1-2-4-8(7,10)11/h1-5H2.
What are the key properties of 2-(1,2,2-tribromocyclohexyl)acetyl azide?
2-(1,2,2-tribromocyclohexyl)acetyl azide has a molecular weight of 403.90 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2-tribromocyclohexyl)acetyl azide is sourced from PubChem (CID 54315032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).