6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid

C10H10N2O3 — CID 67913600

IUPAC6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(=O)C1N1C=NCC1
InChIInChI=1S/C10H10N2O3/c13-8-3-1-2-7(10(14)15)9(8)12-5-4-11-6-12/h1-3,6,9H,4-5H2,(H,14,15)
InChIKeyVKGMSEIUZKLLON-UHFFFAOYSA-N
MW206.20 g/mol
LogP-0.15
Rot. Bonds2

About 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid

6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67913600) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67913600
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC=CC(=O)C1N1C=NCC1
InChIInChI=1S/C10H10N2O3/c13-8-3-1-2-7(10(14)15)9(8)12-5-4-11-6-12/h1-3,6,9H,4-5H2,(H,14,15)
InChIKeyVKGMSEIUZKLLON-UHFFFAOYSA-N
XLogP-0.15
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 67913600) is 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC=CC(=O)C1N1C=NCC1.
What is the InChIKey of 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is VKGMSEIUZKLLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c13-8-3-1-2-7(10(14)15)9(8)12-5-4-11-6-12/h1-3,6,9H,4-5H2,(H,14,15).
What are the key properties of 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 206.20 g/mol, XLogP of -0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydroimidazol-1-yl)-5-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67913600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).