4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid

C12H14N2O2 — CID 114410115

IUPAC4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
SMILESCC1=CCN(c2ccncc2C(=O)O)CC1
InChIInChI=1S/C12H14N2O2/c1-9-3-6-14(7-4-9)11-2-5-13-8-10(11)12(15)16/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
InChIKeyCRZACXVWBDHYSJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.94
Rot. Bonds2

About 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid

4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid (PubChem CID 114410115) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
PubChem CID114410115
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid
SMILESCC1=CCN(c2ccncc2C(=O)O)CC1
InChIInChI=1S/C12H14N2O2/c1-9-3-6-14(7-4-9)11-2-5-13-8-10(11)12(15)16/h2-3,5,8H,4,6-7H2,1H3,(H,15,16)
InChIKeyCRZACXVWBDHYSJ-UHFFFAOYSA-N
XLogP1.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid (CID 114410115) is 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid is CC1=CCN(c2ccncc2C(=O)O)CC1.
What is the InChIKey of 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is CRZACXVWBDHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-3-6-14(7-4-9)11-2-5-13-8-10(11)12(15)16/h2-3,5,8H,4,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid?
4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114410115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).