2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid

C29H16BrN3O9 — CID 171979283

About 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid

2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid (PubChem CID 171979283) has the molecular formula C29H16BrN3O9 and a molecular weight of 630.36 g/mol. Its IUPAC name is 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid
• PubChem CID: 171979283
• Molecular Formula: C29H16BrN3O9
• Molecular Weight: 630.36 g/mol
• Exact Mass: 629.01
• IUPAC Name: 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid
• SMILES: O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C29H16BrN3O9/c30-17-9-11-23-16(12-17)13-20(28(37)41-23)26(34)32-31-14-21-18-5-2-1-4-15(18)8-10-24(21)42-29(38)25-19(27(35)36)6-3-7-22(25)33(39)40/h1-14H,(H,32,34)(H,35,36)/b31-14+
• InChIKey: OMEKZBZQYBDUKD-XAZZYMPDSA-N
• XLogP: 5.30
• TPSA: 178.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.36
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid?

The IUPAC name of 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid (CID 171979283) is 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid.

What is the SMILES notation for 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid?

The canonical SMILES for 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc2cc(Br)ccc2oc1=O.

What is the InChIKey of 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid?

The InChIKey is OMEKZBZQYBDUKD-XAZZYMPDSA-N. The full InChI is InChI=1S/C29H16BrN3O9/c30-17-9-11-23-16(12-17)13-20(28(37)41-23)26(34)32-31-14-21-18-5-2-1-4-15(18)8-10-24(21)42-29(38)25-19(27(35)36)6-3-7-22(25)33(39)40/h1-14H,(H,32,34)(H,35,36)/b31-14+.

What are the key properties of 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid?

2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid has a molecular weight of 630.36 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(E)-[(6-bromo-2-oxochromene-3-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl]oxycarbonyl-3-nitrobenzoic acid is sourced from PubChem (CID 171979283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).