1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid

C12H17NO3 — CID 82928739

IUPAC1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid
SMILESCCC(CC)Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C12H17NO3/c1-3-9(4-2)7-13-8-10(12(15)16)5-6-11(13)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyBPIRKKXJIXLDTM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.98
Rot. Bonds5

About 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid

1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid (PubChem CID 82928739) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid
PubChem CID82928739
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid
SMILESCCC(CC)Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C12H17NO3/c1-3-9(4-2)7-13-8-10(12(15)16)5-6-11(13)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyBPIRKKXJIXLDTM-UHFFFAOYSA-N
XLogP1.98
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-but-2-enyl]-6-oxopyridine-3-carboxylic acid
CID 28545450
6-oxo-1-(2-piperidin-1-ylethyl)pyridine-3-carboxylic acid
CID 30056609
1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 61489099
1-[2-(butylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 54956643
1-(3-methoxy-3-methylbutyl)-6-oxopyridine-3-carboxylic acid
CID 103034230
1-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 61488673
1-[4-(methylamino)-4-oxobutyl]-6-oxopyridine-3-carboxylic acid
CID 63892934
6-oxo-1-(4,4,4-trifluorobutyl)pyridine-3-carboxylic acid
CID 115514358
1-[2-(2,6-diethylanilino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 82108011
1-[4-(2-methoxyethoxy)butyl]-6-oxopyridine-3-carboxylic acid
CID 113464125
1-[2-(methanesulfonamido)-2-methylpropyl]-6-oxopyridine-3-carboxylic acid
CID 63858504
6-oxo-1-[2-oxo-2-(prop-2-ynylamino)ethyl]pyridine-3-carboxylic acid
CID 29276110

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid (CID 82928739) is 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid is CCC(CC)Cn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid?
The InChIKey is BPIRKKXJIXLDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-9(4-2)7-13-8-10(12(15)16)5-6-11(13)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid?
1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 82928739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).