1,4-dihydropyridine-2,3,4-tricarboxylic acid

C8H7NO6 — CID 152746938

IUPAC1,4-dihydropyridine-2,3,4-tricarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C(C(=O)O)C=CN1
InChIInChI=1S/C8H7NO6/c10-6(11)3-1-2-9-5(8(14)15)4(3)7(12)13/h1-3,9H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKSCQAMDIIGXUJF-UHFFFAOYSA-N
MW213.14 g/mol
LogP-0.77
Rot. Bonds3

About 1,4-dihydropyridine-2,3,4-tricarboxylic acid

1,4-dihydropyridine-2,3,4-tricarboxylic acid (PubChem CID 152746938) has the molecular formula C8H7NO6 and a molecular weight of 213.14 g/mol. Its IUPAC name is 1,4-dihydropyridine-2,3,4-tricarboxylic acid.

Molecular Properties

Compound Name1,4-dihydropyridine-2,3,4-tricarboxylic acid
PubChem CID152746938
Molecular FormulaC8H7NO6
Molecular Weight213.14 g/mol
Exact Mass213.03
IUPAC Name1,4-dihydropyridine-2,3,4-tricarboxylic acid
SMILESO=C(O)C1=C(C(=O)O)C(C(=O)O)C=CN1
InChIInChI=1S/C8H7NO6/c10-6(11)3-1-2-9-5(8(14)15)4(3)7(12)13/h1-3,9H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyKSCQAMDIIGXUJF-UHFFFAOYSA-N
XLogP-0.77
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydropyridine-2,3,4-tricarboxylic acid?
The IUPAC name of 1,4-dihydropyridine-2,3,4-tricarboxylic acid (CID 152746938) is 1,4-dihydropyridine-2,3,4-tricarboxylic acid.
What is the SMILES notation for 1,4-dihydropyridine-2,3,4-tricarboxylic acid?
The canonical SMILES for 1,4-dihydropyridine-2,3,4-tricarboxylic acid is O=C(O)C1=C(C(=O)O)C(C(=O)O)C=CN1.
What is the InChIKey of 1,4-dihydropyridine-2,3,4-tricarboxylic acid?
The InChIKey is KSCQAMDIIGXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c10-6(11)3-1-2-9-5(8(14)15)4(3)7(12)13/h1-3,9H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 1,4-dihydropyridine-2,3,4-tricarboxylic acid?
1,4-dihydropyridine-2,3,4-tricarboxylic acid has a molecular weight of 213.14 g/mol, XLogP of -0.77, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydropyridine-2,3,4-tricarboxylic acid is sourced from PubChem (CID 152746938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).