2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid

C14H16N2O2 — CID 82513525

IUPAC2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-n1cnc(C(C)C)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)12-7-16(8-15-12)13-6-4-5-11(10(13)3)14(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeySOBQJFJDGTUIPX-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.00
Rot. Bonds3

About 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid

2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid (PubChem CID 82513525) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid
PubChem CID82513525
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid
SMILESCc1c(C(=O)O)cccc1-n1cnc(C(C)C)c1
InChIInChI=1S/C14H16N2O2/c1-9(2)12-7-16(8-15-12)13-6-4-5-11(10(13)3)14(17)18/h4-9H,1-3H3,(H,17,18)
InChIKeySOBQJFJDGTUIPX-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid?
The IUPAC name of 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid (CID 82513525) is 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid?
The canonical SMILES for 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid is Cc1c(C(=O)O)cccc1-n1cnc(C(C)C)c1.
What is the InChIKey of 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid?
The InChIKey is SOBQJFJDGTUIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9(2)12-7-16(8-15-12)13-6-4-5-11(10(13)3)14(17)18/h4-9H,1-3H3,(H,17,18).
What are the key properties of 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid?
2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid has a molecular weight of 244.29 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-propan-2-ylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 82513525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).