2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid

C13H12N2O4 — CID 82301415

IUPAC2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)cn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O4/c1-8-14-9(4-13(16)17)6-15(8)10-2-3-11-12(5-10)19-7-18-11/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKeyKZSVFFRNHIKXCS-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.54
Rot. Bonds3

About 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid

2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid (PubChem CID 82301415) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
PubChem CID82301415
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid
SMILESCc1nc(CC(=O)O)cn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12N2O4/c1-8-14-9(4-13(16)17)6-15(8)10-2-3-11-12(5-10)19-7-18-11/h2-3,5-6H,4,7H2,1H3,(H,16,17)
InChIKeyKZSVFFRNHIKXCS-UHFFFAOYSA-N
XLogP1.54
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
CID 82306770
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazol-4-yl]methanamine
CID 82294718
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,2-dimethylimidazol-4-yl)acetic acid
CID 82279387
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-(1,3-benzodioxol-5-yl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952646
1-(1,3-benzodioxol-5-yl)-N-ethyl-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-oxopyridine-3-carboxamide
CID 172672125
1-(1,3-benzodioxol-5-yl)-N,4-dimethyl-2-oxo-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]pyridine-3-carboxamide
CID 172663472
6-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 172660870
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid (CID 82301415) is 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid is Cc1nc(CC(=O)O)cn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid?
The InChIKey is KZSVFFRNHIKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-14-9(4-13(16)17)6-15(8)10-2-3-11-12(5-10)19-7-18-11/h2-3,5-6H,4,7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid?
2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid has a molecular weight of 260.25 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)-2-methylimidazol-4-yl]acetic acid is sourced from PubChem (CID 82301415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).