2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid

C11H7IO5 — CID 165346111

IUPAC2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid
SMILESO=C(O)Cc1cc(=O)oc2c(I)c(O)ccc12
InChIInChI=1S/C11H7IO5/c12-10-7(13)2-1-6-5(3-8(14)15)4-9(16)17-11(6)10/h1-2,4,13H,3H2,(H,14,15)
InChIKeyWRGGJRBAHLFWQB-UHFFFAOYSA-N
MW346.08 g/mol
LogP1.73
Rot. Bonds2

About 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid

2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid (PubChem CID 165346111) has the molecular formula C11H7IO5 and a molecular weight of 346.08 g/mol. Its IUPAC name is 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid
PubChem CID165346111
Molecular FormulaC11H7IO5
Molecular Weight346.08 g/mol
Exact Mass345.93
IUPAC Name2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid
SMILESO=C(O)Cc1cc(=O)oc2c(I)c(O)ccc12
InChIInChI=1S/C11H7IO5/c12-10-7(13)2-1-6-5(3-8(14)15)4-9(16)17-11(6)10/h1-2,4,13H,3H2,(H,14,15)
InChIKeyWRGGJRBAHLFWQB-UHFFFAOYSA-N
XLogP1.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.08
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(6-amino-7-hydroxy-2-oxochromen-4-yl)acetic acid
CID 11425736
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylate
CID 7093583
4-[[[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 6067540
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 8708493
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
2-[7-(2-hydroxyethoxy)-2-oxochromen-4-yl]acetic acid
CID 90350628

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid?
The IUPAC name of 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid (CID 165346111) is 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid.
What is the SMILES notation for 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid?
The canonical SMILES for 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid is O=C(O)Cc1cc(=O)oc2c(I)c(O)ccc12.
What is the InChIKey of 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid?
The InChIKey is WRGGJRBAHLFWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7IO5/c12-10-7(13)2-1-6-5(3-8(14)15)4-9(16)17-11(6)10/h1-2,4,13H,3H2,(H,14,15).
What are the key properties of 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid?
2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid has a molecular weight of 346.08 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-8-iodo-2-oxochromen-4-yl)acetic acid is sourced from PubChem (CID 165346111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).