1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid

C15H13NO4 — CID 166563646

IUPAC1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(-c2cccc3c2COCC3)c1
InChIInChI=1S/C15H13NO4/c17-14-5-4-11(15(18)19)8-16(14)13-3-1-2-10-6-7-20-9-12(10)13/h1-5,8H,6-7,9H2,(H,18,19)
InChIKeyKTMHPWVEMYWZPK-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.61
Rot. Bonds2

About 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid

1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid (PubChem CID 166563646) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid
PubChem CID166563646
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(-c2cccc3c2COCC3)c1
InChIInChI=1S/C15H13NO4/c17-14-5-4-11(15(18)19)8-16(14)13-3-1-2-10-6-7-20-9-12(10)13/h1-5,8H,6-7,9H2,(H,18,19)
InChIKeyKTMHPWVEMYWZPK-UHFFFAOYSA-N
XLogP1.61
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isochromene-8-carbonyl)piperidine-4-carboxylic acid
CID 154798587
8-chloro-3,4-dihydro-1H-isochromene
CID 90917909
8-fluoro-3,4-dihydro-1H-isochromene;N-methylmethanamine
CID 142279514
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)acetate
CID 176954749
1-(2-bromo-4-chlorophenyl)-6-oxopyridine-3-carboxylic acid
CID 81275690
2-(3,4-dihydro-1H-isochromen-8-ylmethylamino)-5,5-dimethylhexanoic acid
CID 174215767
methyl 2-(3,4-dihydro-1H-isochromen-8-yl)propanoate
CID 165495757
8-methyl-3,4-dihydro-1H-isochromene;N-methylmethanamine
CID 142279468
8-(4-fluorophenyl)-3,4-dihydro-1H-isochromene
CID 171496490
2-(3,4-dihydro-1H-isochromen-5-yl)acetic acid
CID 82402911
7-(3,4-dihydro-1H-isochromene-8-carbonyl)-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-dione
CID 155958907
1-(3-ethyl-1-methylpyrazol-4-yl)-6-oxopyridine-3-carboxylic acid
CID 107464583

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid (CID 166563646) is 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(-c2cccc3c2COCC3)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is KTMHPWVEMYWZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-14-5-4-11(15(18)19)8-16(14)13-3-1-2-10-6-7-20-9-12(10)13/h1-5,8H,6-7,9H2,(H,18,19).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid?
1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-8-yl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 166563646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).