2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C21H14BrN3O7 — CID 2932896

About 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2932896) has the molecular formula C21H14BrN3O7 and a molecular weight of 500.26 g/mol. Its IUPAC name is 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
• PubChem CID: 2932896
• Molecular Formula: C21H14BrN3O7
• Molecular Weight: 500.26 g/mol
• Exact Mass: 499.00
• IUPAC Name: 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
• SMILES: O=C(Nc1ccccc1C(=O)O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1
• InChI: InChI=1S/C21H14BrN3O7/c22-18-10-9-17(32-18)20(27)24-16(11-12-5-7-13(8-6-12)25(30)31)19(26)23-15-4-2-1-3-14(15)21(28)29/h1-11H,(H,23,26)(H,24,27)(H,28,29)
• InChIKey: YNIZYJUJILYEQT-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 151.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.26
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 2932896) is 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)o1.

What is the InChIKey of 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?

The InChIKey is YNIZYJUJILYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O7/c22-18-10-9-17(32-18)20(27)24-16(11-12-5-7-13(8-6-12)25(30)31)19(26)23-15-4-2-1-3-14(15)21(28)29/h1-11H,(H,23,26)(H,24,27)(H,28,29).

What are the key properties of 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?

2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 500.26 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2932896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).