2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide

C19H16N4O7 — CID 41001186

About 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide

2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide (PubChem CID 41001186) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 41001186
• Molecular Formula: C19H16N4O7
• Molecular Weight: 412.36 g/mol
• Exact Mass: 412.10
• IUPAC Name: 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide
• SMILES: C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C19H16N4O7/c1-19(11-6-7-14-15(8-11)30-10-29-14)17(25)22(18(26)21-19)9-16(24)20-12-4-2-3-5-13(12)23(27)28/h2-8H,9-10H2,1H3,(H,20,24)(H,21,26)/t19-/m0/s1
• InChIKey: OKSZGNIBWZTAAO-IBGZPJMESA-N
• XLogP: 1.73
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.36
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', '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-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide (CID 41001186) is 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide is C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2[N+](=O)[O-])C1=O.

What is the InChIKey of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide?

The InChIKey is OKSZGNIBWZTAAO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16N4O7/c1-19(11-6-7-14-15(8-11)30-10-29-14)17(25)22(18(26)21-19)9-16(24)20-12-4-2-3-5-13(12)23(27)28/h2-8H,9-10H2,1H3,(H,20,24)(H,21,26)/t19-/m0/s1.

What are the key properties of 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide?

2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide has a molecular weight of 412.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 41001186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).