2-(imidazol-1-ylmethyl)benzoic acid

C11H10N2O2 — CID 3159709

IUPAC2-(imidazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccnc1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-4-2-1-3-9(10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)
InChIKeyRXCZMOPOWGKAPK-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.63
Rot. Bonds3

About 2-(imidazol-1-ylmethyl)benzoic acid

2-(imidazol-1-ylmethyl)benzoic acid (PubChem CID 3159709) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)benzoic acid
PubChem CID3159709
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name2-(imidazol-1-ylmethyl)benzoic acid
SMILESO=C(O)c1ccccc1Cn1ccnc1
InChIInChI=1S/C11H10N2O2/c14-11(15)10-4-2-1-3-9(10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15)
InChIKeyRXCZMOPOWGKAPK-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)benzoic acid?
The IUPAC name of 2-(imidazol-1-ylmethyl)benzoic acid (CID 3159709) is 2-(imidazol-1-ylmethyl)benzoic acid.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)benzoic acid?
The canonical SMILES for 2-(imidazol-1-ylmethyl)benzoic acid is O=C(O)c1ccccc1Cn1ccnc1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)benzoic acid?
The InChIKey is RXCZMOPOWGKAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c14-11(15)10-4-2-1-3-9(10)7-13-6-5-12-8-13/h1-6,8H,7H2,(H,14,15).
What are the key properties of 2-(imidazol-1-ylmethyl)benzoic acid?
2-(imidazol-1-ylmethyl)benzoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)benzoic acid is sourced from PubChem (CID 3159709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).