1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid

C15H19N3O2 — CID 81060800

IUPAC1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid
SMILESCc1cc(N2CCCCCC2C(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C15H19N3O2/c1-10-8-14(12(9-16)11(2)17-10)18-7-5-3-4-6-13(18)15(19)20/h8,13H,3-7H2,1-2H3,(H,19,20)
InChIKeySXEWKOWNZZWPNR-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.40
Rot. Bonds2

About 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid

1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid (PubChem CID 81060800) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid
PubChem CID81060800
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid
SMILESCc1cc(N2CCCCCC2C(=O)O)c(C#N)c(C)n1
InChIInChI=1S/C15H19N3O2/c1-10-8-14(12(9-16)11(2)17-10)18-7-5-3-4-6-13(18)15(19)20/h8,13H,3-7H2,1-2H3,(H,19,20)
InChIKeySXEWKOWNZZWPNR-UHFFFAOYSA-N
XLogP2.40
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid (CID 81060800) is 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid is Cc1cc(N2CCCCCC2C(=O)O)c(C#N)c(C)n1.
What is the InChIKey of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid?
The InChIKey is SXEWKOWNZZWPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-8-14(12(9-16)11(2)17-10)18-7-5-3-4-6-13(18)15(19)20/h8,13H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid?
1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid has a molecular weight of 273.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-2,6-dimethyl-4-pyridinyl)azepane-2-carboxylic acid is sourced from PubChem (CID 81060800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).