benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

C28H22N4O6 — CID 170852034

About benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione

benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (PubChem CID 170852034) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
• PubChem CID: 170852034
• Molecular Formula: C28H22N4O6
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.15
• IUPAC Name: benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
• SMILES: Nc1ccc(N)cc1.Nc1cccc(N)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
• InChI: InChI=1S/C16H6O6.2C6H8N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-6H;2*1-4H,7-8H2
• InChIKey: OJTOUGGKZYULGR-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 190.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?

The IUPAC name of benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione (CID 170852034) is benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione.

What is the SMILES notation for benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?

The canonical SMILES for benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is Nc1ccc(N)cc1.Nc1cccc(N)c1.O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21.

What is the InChIKey of benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?

The InChIKey is OJTOUGGKZYULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6O6.2C6H8N2/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-6H;2*1-4H,7-8H2.

What are the key properties of benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione?

benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione has a molecular weight of 510.51 g/mol, XLogP of 3.68, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,3-diamine;benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 170852034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).