2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide

C13H12BrN3O2 — CID 70230844

IUPAC2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
SMILESBr.N#Cc1ccc(Cn2cncc2CC(=O)O)cc1
InChIInChI=1S/C13H11N3O2.BrH/c14-6-10-1-3-11(4-2-10)8-16-9-15-7-12(16)5-13(17)18;/h1-4,7,9H,5,8H2,(H,17,18);1H
InChIKeyXEFXFLIQTHCYPP-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.01
Rot. Bonds4

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide (PubChem CID 70230844) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide.

Molecular Properties

Compound Name2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
PubChem CID70230844
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide
SMILESBr.N#Cc1ccc(Cn2cncc2CC(=O)O)cc1
InChIInChI=1S/C13H11N3O2.BrH/c14-6-10-1-3-11(4-2-10)8-16-9-15-7-12(16)5-13(17)18;/h1-4,7,9H,5,8H2,(H,17,18);1H
InChIKeyXEFXFLIQTHCYPP-UHFFFAOYSA-N
XLogP2.01
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide?
The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide (CID 70230844) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide.
What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide?
The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide is Br.N#Cc1ccc(Cn2cncc2CC(=O)O)cc1.
What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide?
The InChIKey is XEFXFLIQTHCYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2.BrH/c14-6-10-1-3-11(4-2-10)8-16-9-15-7-12(16)5-13(17)18;/h1-4,7,9H,5,8H2,(H,17,18);1H.
What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide?
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide has a molecular weight of 322.16 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]acetic acid;hydrobromide is sourced from PubChem (CID 70230844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).