N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C18H17BrN2O4S2 — CID 18832178

About N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832178) has the molecular formula C18H17BrN2O4S2 and a molecular weight of 469.38 g/mol. Its IUPAC name is N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

• Compound Name: N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
• PubChem CID: 18832178
• Molecular Formula: C18H17BrN2O4S2
• Molecular Weight: 469.38 g/mol
• Exact Mass: 467.98
• IUPAC Name: N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)oc2c1C1(CCC2)SCCS1
• InChI: InChI=1S/C18H17BrN2O4S2/c1-10-15-14(3-2-6-18(15)26-7-8-27-18)25-16(10)17(22)20-13-9-11(21(23)24)4-5-12(13)19/h4-5,9H,2-3,6-8H2,1H3,(H,20,22)
• InChIKey: FRGAGAXBPRRRBH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 85.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.38
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
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 N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

The IUPAC name of N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832178) is N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

What is the SMILES notation for N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

The canonical SMILES for N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)oc2c1C1(CCC2)SCCS1.

What is the InChIKey of N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

The InChIKey is FRGAGAXBPRRRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4S2/c1-10-15-14(3-2-6-18(15)26-7-8-27-18)25-16(10)17(22)20-13-9-11(21(23)24)4-5-12(13)19/h4-5,9H,2-3,6-8H2,1H3,(H,20,22).

What are the key properties of N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?

N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 469.38 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-5-nitrophenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).