6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid

C19H14Br2N4O8S — CID 161151159

About 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid

6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 161151159) has the molecular formula C19H14Br2N4O8S and a molecular weight of 618.22 g/mol. Its IUPAC name is 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
• PubChem CID: 161151159
• Molecular Formula: C19H14Br2N4O8S
• Molecular Weight: 618.22 g/mol
• Exact Mass: 615.89
• IUPAC Name: 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid
• SMILES: O=C(Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc([N+](=O)[O-])ccc3O)c(O)c2c1)C(Br)CBr
• InChI: InChI=1S/C19H14Br2N4O8S/c20-8-13(21)19(28)22-10-2-1-9-5-16(34(31,32)33)17(18(27)12(9)6-10)24-23-14-7-11(25(29)30)3-4-15(14)26/h1-7,13,26-27H,8H2,(H,22,28)(H,31,32,33)/b24-23+
• InChIKey: QCJCCINWXLCCDW-WCWDXBQESA-N
• XLogP: 4.92
• TPSA: 191.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.22
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid?

The IUPAC name of 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 161151159) is 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid.

What is the SMILES notation for 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid?

The canonical SMILES for 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid is O=C(Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc([N+](=O)[O-])ccc3O)c(O)c2c1)C(Br)CBr.

What is the InChIKey of 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid?

The InChIKey is QCJCCINWXLCCDW-WCWDXBQESA-N. The full InChI is InChI=1S/C19H14Br2N4O8S/c20-8-13(21)19(28)22-10-2-1-9-5-16(34(31,32)33)17(18(27)12(9)6-10)24-23-14-7-11(25(29)30)3-4-15(14)26/h1-7,13,26-27H,8H2,(H,22,28)(H,31,32,33)/b24-23+.

What are the key properties of 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid?

6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 618.22 g/mol, XLogP of 4.92, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dibromopropanoylamino)-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 161151159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).