2-(2-methylimidazole-1-carbonyl)terephthalic acid

C13H10N2O5 — CID 825495

IUPAC2-(2-methylimidazole-1-carbonyl)terephthalic acid
SMILESCc1nccn1C(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H10N2O5/c1-7-14-4-5-15(7)11(16)10-6-8(12(17)18)2-3-9(10)13(19)20/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyBIDVMTVQPGULGI-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.28
Rot. Bonds3

About 2-(2-methylimidazole-1-carbonyl)terephthalic acid

2-(2-methylimidazole-1-carbonyl)terephthalic acid (PubChem CID 825495) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-(2-methylimidazole-1-carbonyl)terephthalic acid.

Molecular Properties

Compound Name2-(2-methylimidazole-1-carbonyl)terephthalic acid
PubChem CID825495
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-(2-methylimidazole-1-carbonyl)terephthalic acid
SMILESCc1nccn1C(=O)c1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C13H10N2O5/c1-7-14-4-5-15(7)11(16)10-6-8(12(17)18)2-3-9(10)13(19)20/h2-6H,1H3,(H,17,18)(H,19,20)
InChIKeyBIDVMTVQPGULGI-UHFFFAOYSA-N
XLogP1.28
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylimidazole-1-carbonyl)terephthalic acid?
The IUPAC name of 2-(2-methylimidazole-1-carbonyl)terephthalic acid (CID 825495) is 2-(2-methylimidazole-1-carbonyl)terephthalic acid.
What is the SMILES notation for 2-(2-methylimidazole-1-carbonyl)terephthalic acid?
The canonical SMILES for 2-(2-methylimidazole-1-carbonyl)terephthalic acid is Cc1nccn1C(=O)c1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-(2-methylimidazole-1-carbonyl)terephthalic acid?
The InChIKey is BIDVMTVQPGULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c1-7-14-4-5-15(7)11(16)10-6-8(12(17)18)2-3-9(10)13(19)20/h2-6H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-(2-methylimidazole-1-carbonyl)terephthalic acid?
2-(2-methylimidazole-1-carbonyl)terephthalic acid has a molecular weight of 274.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazole-1-carbonyl)terephthalic acid is sourced from PubChem (CID 825495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).