2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate

C13H10Br2N2O4S — CID 138395767

IUPAC2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)OCC(Br)CBr)C1=O
InChIInChI=1S/C13H10Br2N2O4S/c14-6-8(15)7-21-22(19,20)12-3-1-2-10-9(12)4-5-11(17-16)13(10)18/h1-5,8H,6-7H2
InChIKeyQPDJAIAXLQDVMI-UHFFFAOYSA-N
MW450.11 g/mol
LogP2.43
Rot. Bonds5

About 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate

2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate (PubChem CID 138395767) has the molecular formula C13H10Br2N2O4S and a molecular weight of 450.11 g/mol. Its IUPAC name is 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate.

Molecular Properties

Compound Name2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate
PubChem CID138395767
Molecular FormulaC13H10Br2N2O4S
Molecular Weight450.11 g/mol
Exact Mass447.87
IUPAC Name2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate
SMILES[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)OCC(Br)CBr)C1=O
InChIInChI=1S/C13H10Br2N2O4S/c14-6-8(15)7-21-22(19,20)12-3-1-2-10-9(12)4-5-11(17-16)13(10)18/h1-5,8H,6-7H2
InChIKeyQPDJAIAXLQDVMI-UHFFFAOYSA-N
XLogP2.43
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.11
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate?
The IUPAC name of 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate (CID 138395767) is 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate.
What is the SMILES notation for 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate?
The canonical SMILES for 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate is [N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)OCC(Br)CBr)C1=O.
What is the InChIKey of 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate?
The InChIKey is QPDJAIAXLQDVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O4S/c14-6-8(15)7-21-22(19,20)12-3-1-2-10-9(12)4-5-11(17-16)13(10)18/h1-5,8H,6-7H2.
What are the key properties of 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate?
2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate has a molecular weight of 450.11 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropyl (6Z)-6-diazo-5-oxonaphthalene-1-sulfonate is sourced from PubChem (CID 138395767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).