[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C20H14ClN5O6 — CID 2480961

About [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 2480961) has the molecular formula C20H14ClN5O6 and a molecular weight of 455.81 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

• Compound Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
• PubChem CID: 2480961
• Molecular Formula: C20H14ClN5O6
• Molecular Weight: 455.81 g/mol
• Exact Mass: 455.06
• IUPAC Name: [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
• SMILES: N#CC(=C(O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H14ClN5O6/c21-13-6-5-11(7-16(13)26(30)31)20(29)23-9-18(28)32-10-17(27)12(8-22)19-24-14-3-1-2-4-15(14)25-19/h1-7,27H,9-10H2,(H,23,29)(H,24,25)
• InChIKey: JNEYFUXGQWQWRG-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 171.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.81
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_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 [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?

The IUPAC name of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 2480961) is [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

What is the SMILES notation for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?

The canonical SMILES for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is N#CC(=C(O)COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1.

What is the InChIKey of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?

The InChIKey is JNEYFUXGQWQWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O6/c21-13-6-5-11(7-16(13)26(30)31)20(29)23-9-18(28)32-10-17(27)12(8-22)19-24-14-3-1-2-4-15(14)25-19/h1-7,27H,9-10H2,(H,23,29)(H,24,25).

What are the key properties of [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?

[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 455.81 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2480961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).