2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid

C10H10FNO8 — CID 70438159

IUPAC2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C1=CNC(CF)=C(C(=O)O)C1
InChIInChI=1S/C8H8FNO4.C2H2O4/c9-2-6-5(8(13)14)1-4(3-10-6)7(11)12;3-1(4)2(5)6/h3,10H,1-2H2,(H,11,12)(H,13,14);(H,3,4)(H,5,6)
InChIKeyJJXNQOJIGPOVPW-UHFFFAOYSA-N
MW291.19 g/mol
LogP-0.59
Rot. Bonds3

About 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid

2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid (PubChem CID 70438159) has the molecular formula C10H10FNO8 and a molecular weight of 291.19 g/mol. Its IUPAC name is 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid.

Molecular Properties

Compound Name2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid
PubChem CID70438159
Molecular FormulaC10H10FNO8
Molecular Weight291.19 g/mol
Exact Mass291.04
IUPAC Name2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C1=CNC(CF)=C(C(=O)O)C1
InChIInChI=1S/C8H8FNO4.C2H2O4/c9-2-6-5(8(13)14)1-4(3-10-6)7(11)12;3-1(4)2(5)6/h3,10H,1-2H2,(H,11,12)(H,13,14);(H,3,4)(H,5,6)
InChIKeyJJXNQOJIGPOVPW-UHFFFAOYSA-N
XLogP-0.59
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid?
The IUPAC name of 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid (CID 70438159) is 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid.
What is the SMILES notation for 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid?
The canonical SMILES for 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid is O=C(O)C(=O)O.O=C(O)C1=CNC(CF)=C(C(=O)O)C1.
What is the InChIKey of 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid?
The InChIKey is JJXNQOJIGPOVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO4.C2H2O4/c9-2-6-5(8(13)14)1-4(3-10-6)7(11)12;3-1(4)2(5)6/h3,10H,1-2H2,(H,11,12)(H,13,14);(H,3,4)(H,5,6).
What are the key properties of 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid?
2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid has a molecular weight of 291.19 g/mol, XLogP of -0.59, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylic acid;oxalic acid is sourced from PubChem (CID 70438159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).