5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid

C16H9NO8 — CID 14791390

IUPAC5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C16H9NO8/c18-9-5-10(19)12-11(6-9)25-15(13(14(12)20)16(21)22)7-1-3-8(4-2-7)17(23)24/h1-6,18-19H,(H,21,22)
InChIKeyARZRZUXTGDKZMK-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.48
Rot. Bonds3

About 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid

5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid (PubChem CID 14791390) has the molecular formula C16H9NO8 and a molecular weight of 343.25 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid
PubChem CID14791390
Molecular FormulaC16H9NO8
Molecular Weight343.25 g/mol
Exact Mass343.03
IUPAC Name5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(O)cc(O)c2c1=O
InChIInChI=1S/C16H9NO8/c18-9-5-10(19)12-11(6-9)25-15(13(14(12)20)16(21)22)7-1-3-8(4-2-7)17(23)24/h1-6,18-19H,(H,21,22)
InChIKeyARZRZUXTGDKZMK-UHFFFAOYSA-N
XLogP2.48
TPSA151.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(4-Nitrophenyl)-4H-chromen-4-one
CID 622510
1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenyl)ethan-1-one
CID 289658
5,7-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 12241083
2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
4'-Nitro-5-hydroxyflavone
CID 11098040
1-(2,4-Dihydroxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 886419
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
CID 728401
7-Hydroxy-4'-nitroisoflavone
CID 7454026
(2Z)-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 940606
3,4-Dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 939812
7,8-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 5417895
7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
CID 5682293

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid?
The IUPAC name of 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid (CID 14791390) is 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid.
What is the SMILES notation for 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid?
The canonical SMILES for 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid is O=C(O)c1c(-c2ccc([N+](=O)[O-])cc2)oc2cc(O)cc(O)c2c1=O.
What is the InChIKey of 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid?
The InChIKey is ARZRZUXTGDKZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO8/c18-9-5-10(19)12-11(6-9)25-15(13(14(12)20)16(21)22)7-1-3-8(4-2-7)17(23)24/h1-6,18-19H,(H,21,22).
What are the key properties of 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid?
5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid has a molecular weight of 343.25 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid is sourced from PubChem (CID 14791390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).