6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid

C12H16N2O3 — CID 3114955

IUPAC6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid
SMILESCc1cccc(NC(=O)CCCCC(=O)O)n1
InChIInChI=1S/C12H16N2O3/c1-9-5-4-6-10(13-9)14-11(15)7-2-3-8-12(16)17/h4-6H,2-3,7-8H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyGQJVEHZNRJBBPA-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.97
Rot. Bonds6

About 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid

6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid (PubChem CID 3114955) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid
PubChem CID3114955
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid
SMILESCc1cccc(NC(=O)CCCCC(=O)O)n1
InChIInChI=1S/C12H16N2O3/c1-9-5-4-6-10(13-9)14-11(15)7-2-3-8-12(16)17/h4-6H,2-3,7-8H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyGQJVEHZNRJBBPA-UHFFFAOYSA-N
XLogP1.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid (CID 3114955) is 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid is Cc1cccc(NC(=O)CCCCC(=O)O)n1.
What is the InChIKey of 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid?
The InChIKey is GQJVEHZNRJBBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-5-4-6-10(13-9)14-11(15)7-2-3-8-12(16)17/h4-6H,2-3,7-8H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid?
6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-methyl-2-pyridinyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 3114955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).