2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid

C13H14N2O7S — CID 119242457

About 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 119242457) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
• PubChem CID: 119242457
• Molecular Formula: C13H14N2O7S
• Molecular Weight: 342.33 g/mol
• Exact Mass: 342.05
• IUPAC Name: 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid
• SMILES: O=C(O)CSCCNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2
• InChI: InChI=1S/C13H14N2O7S/c16-12(17)7-23-4-1-14-13(18)8-5-10-11(22-3-2-21-10)6-9(8)15(19)20/h5-6H,1-4,7H2,(H,14,18)(H,16,17)
• InChIKey: GVFALKIDGULCLR-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 128.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.33
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid?

The IUPAC name of 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid (CID 119242457) is 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid.

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

The canonical SMILES for 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2.

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

The InChIKey is GVFALKIDGULCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S/c16-12(17)7-23-4-1-14-13(18)8-5-10-11(22-3-2-21-10)6-9(8)15(19)20/h5-6H,1-4,7H2,(H,14,18)(H,16,17).

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

2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 342.33 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).