1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid

C12H15NO4 — CID 82901968

IUPAC1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCOCC2)c(=O)c1
InChIInChI=1S/C12H15NO4/c14-11-7-10(12(15)16)1-4-13(11)8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,15,16)
InChIKeyLWWAGAPBHNDXEK-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.97
Rot. Bonds3

About 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid

1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid (PubChem CID 82901968) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid
PubChem CID82901968
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid
SMILESO=C(O)c1ccn(CC2CCOCC2)c(=O)c1
InChIInChI=1S/C12H15NO4/c14-11-7-10(12(15)16)1-4-13(11)8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,15,16)
InChIKeyLWWAGAPBHNDXEK-UHFFFAOYSA-N
XLogP0.97
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid (CID 82901968) is 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid is O=C(O)c1ccn(CC2CCOCC2)c(=O)c1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid?
The InChIKey is LWWAGAPBHNDXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c14-11-7-10(12(15)16)1-4-13(11)8-9-2-5-17-6-3-9/h1,4,7,9H,2-3,5-6,8H2,(H,15,16).
What are the key properties of 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid?
1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 82901968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).