3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate

C21H15NO5 — CID 101370914

IUPAC3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate
SMILESCc1ccc2c([O-])c(-c3c(O)ccc(O)c3-[n+]3ccccc3)c(=O)oc2c1
InChIInChI=1S/C21H15NO5/c1-12-5-6-13-16(11-12)27-21(26)18(20(13)25)17-14(23)7-8-15(24)19(17)22-9-3-2-4-10-22/h2-11H,1H3,(H2-,23,24,25,26)
InChIKeyVVCFFQOYLZKZME-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.53
Rot. Bonds2

About 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate

3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate (PubChem CID 101370914) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate.

Molecular Properties

Compound Name3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate
PubChem CID101370914
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate
SMILESCc1ccc2c([O-])c(-c3c(O)ccc(O)c3-[n+]3ccccc3)c(=O)oc2c1
InChIInChI=1S/C21H15NO5/c1-12-5-6-13-16(11-12)27-21(26)18(20(13)25)17-14(23)7-8-15(24)19(17)22-9-3-2-4-10-22/h2-11H,1H3,(H2-,23,24,25,26)
InChIKeyVVCFFQOYLZKZME-UHFFFAOYSA-N
XLogP2.53
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate?
The IUPAC name of 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate (CID 101370914) is 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate.
What is the SMILES notation for 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate?
The canonical SMILES for 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate is Cc1ccc2c([O-])c(-c3c(O)ccc(O)c3-[n+]3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate?
The InChIKey is VVCFFQOYLZKZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-12-5-6-13-16(11-12)27-21(26)18(20(13)25)17-14(23)7-8-15(24)19(17)22-9-3-2-4-10-22/h2-11H,1H3,(H2-,23,24,25,26).
What are the key properties of 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate?
3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate has a molecular weight of 361.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydroxy-2-pyridin-1-ium-1-ylphenyl)-7-methyl-2-oxochromen-4-olate is sourced from PubChem (CID 101370914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).