2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid

C14H13N3O2 — CID 70341796

IUPAC2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ncc(Cc2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C14H13N3O2/c1-9(14(18)19)13-16-8-12(17-13)6-10-2-4-11(7-15)5-3-10/h2-5,8-9H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyHAKCCDKEQYTSIT-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.06
Rot. Bonds4

About 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid

2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid (PubChem CID 70341796) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid
PubChem CID70341796
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ncc(Cc2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C14H13N3O2/c1-9(14(18)19)13-16-8-12(17-13)6-10-2-4-11(7-15)5-3-10/h2-5,8-9H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyHAKCCDKEQYTSIT-UHFFFAOYSA-N
XLogP2.06
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid?
The IUPAC name of 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid (CID 70341796) is 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid is CC(C(=O)O)c1ncc(Cc2ccc(C#N)cc2)[nH]1.
What is the InChIKey of 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid?
The InChIKey is HAKCCDKEQYTSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-9(14(18)19)13-16-8-12(17-13)6-10-2-4-11(7-15)5-3-10/h2-5,8-9H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid?
2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-cyanophenyl)methyl]-1H-imidazol-2-yl]propanoic acid is sourced from PubChem (CID 70341796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).