2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one

C13H9NO6 — CID 10707521

IUPAC2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(-c2cccc([N+](=O)[O-])c2)c(O)c(O)c1O
InChIInChI=1S/C13H9NO6/c15-10-5-4-9(11(16)13(18)12(10)17)7-2-1-3-8(6-7)14(19)20/h1-6H,(H3,15,16,17,18)
InChIKeySGVUAGNGBQKVNH-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.74
Rot. Bonds2

About 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one

2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 10707521) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one
PubChem CID10707521
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one
SMILESO=c1ccc(-c2cccc([N+](=O)[O-])c2)c(O)c(O)c1O
InChIInChI=1S/C13H9NO6/c15-10-5-4-9(11(16)13(18)12(10)17)7-2-1-3-8(6-7)14(19)20/h1-6H,(H3,15,16,17,18)
InChIKeySGVUAGNGBQKVNH-UHFFFAOYSA-N
XLogP1.74
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one (CID 10707521) is 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one is O=c1ccc(-c2cccc([N+](=O)[O-])c2)c(O)c(O)c1O.
What is the InChIKey of 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is SGVUAGNGBQKVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-10-5-4-9(11(16)13(18)12(10)17)7-2-1-3-8(6-7)14(19)20/h1-6H,(H3,15,16,17,18).
What are the key properties of 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one?
2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 275.22 g/mol, XLogP of 1.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-5-(3-nitrophenyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10707521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).