2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone

C14H11NO6 — CID 931556

IUPAC2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C14H11NO6/c16-10-6-12(18)14(13(19)7-10)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4,6-7,16,18-19H,5H2
InChIKeyJFWOJRCRRTUMLR-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.14
Rot. Bonds4

About 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone

2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone (PubChem CID 931556) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
PubChem CID931556
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIInChI=1S/C14H11NO6/c16-10-6-12(18)14(13(19)7-10)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4,6-7,16,18-19H,5H2
InChIKeyJFWOJRCRRTUMLR-UHFFFAOYSA-N
XLogP2.14
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.14
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-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone?
The IUPAC name of 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone (CID 931556) is 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone?
The canonical SMILES for 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone is O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O.
What is the InChIKey of 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone?
The InChIKey is JFWOJRCRRTUMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO6/c16-10-6-12(18)14(13(19)7-10)11(17)5-8-1-3-9(4-2-8)15(20)21/h1-4,6-7,16,18-19H,5H2.
What are the key properties of 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone?
2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone has a molecular weight of 289.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-1-(2,4,6-trihydroxyphenyl)ethanone is sourced from PubChem (CID 931556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).