1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene

C20H20Br2ClN3 — CID 165081411

IUPAC1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene
SMILESClC1CCCc2cc(Br)ccc21.[N-]=[N+]=NC1CCCc2cc(Br)ccc21
InChIInChI=1S/C10H10BrCl.C10H10BrN3/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-4-5-9-7(6-8)2-1-3-10(9)13-14-12/h4-6,10H,1-3H2;4-6,10H,1-3H2
InChIKeyVEMTZGFGUYXCLG-UHFFFAOYSA-N
MW497.66 g/mol
LogP8.20
Rot. Bonds1

About 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene

1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene (PubChem CID 165081411) has the molecular formula C20H20Br2ClN3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene
PubChem CID165081411
Molecular FormulaC20H20Br2ClN3
Molecular Weight497.66 g/mol
Exact Mass494.97
IUPAC Name1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene
SMILESClC1CCCc2cc(Br)ccc21.[N-]=[N+]=NC1CCCc2cc(Br)ccc21
InChIInChI=1S/C10H10BrCl.C10H10BrN3/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-4-5-9-7(6-8)2-1-3-10(9)13-14-12/h4-6,10H,1-3H2;4-6,10H,1-3H2
InChIKeyVEMTZGFGUYXCLG-UHFFFAOYSA-N
XLogP8.20
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 58.20
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 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene (CID 165081411) is 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene is ClC1CCCc2cc(Br)ccc21.[N-]=[N+]=NC1CCCc2cc(Br)ccc21.
What is the InChIKey of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VEMTZGFGUYXCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrCl.C10H10BrN3/c11-8-4-5-9-7(6-8)2-1-3-10(9)12;11-8-4-5-9-7(6-8)2-1-3-10(9)13-14-12/h4-6,10H,1-3H2;4-6,10H,1-3H2.
What are the key properties of 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene?
1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 497.66 g/mol, XLogP of 8.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-6-bromo-1,2,3,4-tetrahydronaphthalene;6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 165081411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).