2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid

C19H18N2O7 — CID 120541103

About 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid

2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid (PubChem CID 120541103) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
• PubChem CID: 120541103
• Molecular Formula: C19H18N2O7
• Molecular Weight: 386.36 g/mol
• Exact Mass: 386.11
• IUPAC Name: 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid
• SMILES: CC(Cc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1)C(=O)O
• InChI: InChI=1S/C19H18N2O7/c1-11(19(23)24)8-12-2-4-13(5-3-12)20-18(22)14-9-16-17(28-7-6-27-16)10-15(14)21(25)26/h2-5,9-11H,6-8H2,1H3,(H,20,22)(H,23,24)
• InChIKey: FJNHWZPMCGHDLV-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.36
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid?

The IUPAC name of 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid (CID 120541103) is 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid is CC(Cc1ccc(NC(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1)C(=O)O.

What is the InChIKey of 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid?

The InChIKey is FJNHWZPMCGHDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-11(19(23)24)8-12-2-4-13(5-3-12)20-18(22)14-9-16-17(28-7-6-27-16)10-15(14)21(25)26/h2-5,9-11H,6-8H2,1H3,(H,20,22)(H,23,24).

What are the key properties of 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid?

2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 386.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 120541103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).