2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one

C22H12N2O8 — CID 143956163

About 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one

2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one (PubChem CID 143956163) has the molecular formula C22H12N2O8 and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one.

Molecular Properties

• Compound Name: 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one
• PubChem CID: 143956163
• Molecular Formula: C22H12N2O8
• Molecular Weight: 432.34 g/mol
• Exact Mass: 432.06
• IUPAC Name: 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one
• SMILES: O=c1oc(-c2ccc(-c3nc4cc(O)c(O)cc4c(=O)o3)cc2)nc2cc(O)c(O)cc12
• InChI: InChI=1S/C22H12N2O8/c25-15-5-11-13(7-17(15)27)23-19(31-21(11)29)9-1-2-10(4-3-9)20-24-14-8-18(28)16(26)6-12(14)22(30)32-20/h1-8,25-28H
• InChIKey: QVCCTPYRHCBGSR-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 167.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.34
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one?

The IUPAC name of 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one (CID 143956163) is 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one.

What is the SMILES notation for 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one?

The canonical SMILES for 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3nc4cc(O)c(O)cc4c(=O)o3)cc2)nc2cc(O)c(O)cc12.

What is the InChIKey of 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one?

The InChIKey is QVCCTPYRHCBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O8/c25-15-5-11-13(7-17(15)27)23-19(31-21(11)29)9-1-2-10(4-3-9)20-24-14-8-18(28)16(26)6-12(14)22(30)32-20/h1-8,25-28H.

What are the key properties of 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one?

2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one has a molecular weight of 432.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dihydroxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-6,7-dihydroxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 143956163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).