4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid

C12H10N2O4 — CID 82295006

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H10N2O4/c15-12(16)11-10(13-6-14-11)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKeyIBAXNKIBSUWHHU-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.55
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid (PubChem CID 82295006) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
PubChem CID82295006
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1[nH]cnc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H10N2O4/c15-12(16)11-10(13-6-14-11)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16)
InChIKeyIBAXNKIBSUWHHU-UHFFFAOYSA-N
XLogP1.55
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazole-5-carboxylic acid
CID 82478349
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1H-pyrimidin-6-one
CID 136692126
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxylic acid
CID 82089170
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrrole-2-carboxylic acid
CID 79325530
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1H-imidazol-5-yl]acetic acid
CID 82306774
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxy-1H-pyrimidin-6-one
CID 136692107
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 94700016
4-(1,3-benzodioxol-5-yl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82295008
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
6-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indole-3-carboxylic acid
CID 129225366

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid (CID 82295006) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid is O=C(O)c1[nH]cnc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid?
The InChIKey is IBAXNKIBSUWHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(16)11-10(13-6-14-11)7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5-6H,3-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 82295006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).