2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid

C8H11NO4 — CID 67446312

IUPAC2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid
SMILESCC1(C(=O)O)CCCC(C(=O)O)=N1
InChIInChI=1S/C8H11NO4/c1-8(7(12)13)4-2-3-5(9-8)6(10)11/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyQCBMZTLNNSBPSY-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.54
Rot. Bonds2

About 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid

2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid (PubChem CID 67446312) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid
PubChem CID67446312
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid
SMILESCC1(C(=O)O)CCCC(C(=O)O)=N1
InChIInChI=1S/C8H11NO4/c1-8(7(12)13)4-2-3-5(9-8)6(10)11/h2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyQCBMZTLNNSBPSY-UHFFFAOYSA-N
XLogP0.54
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid (CID 67446312) is 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid is CC1(C(=O)O)CCCC(C(=O)O)=N1.
What is the InChIKey of 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid?
The InChIKey is QCBMZTLNNSBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-8(7(12)13)4-2-3-5(9-8)6(10)11/h2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid?
2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid has a molecular weight of 185.18 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-3H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 67446312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).