2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid

C9H12N2O2 — CID 55274021

IUPAC2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc2c1CCCC2
InChIInChI=1S/C9H12N2O2/c12-9(13)5-11-6-10-7-3-1-2-4-8(7)11/h6H,1-5H2,(H,12,13)
InChIKeyXJDAVGNSIUIIGA-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.85
Rot. Bonds2

About 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid

2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid (PubChem CID 55274021) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid
PubChem CID55274021
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid
SMILESO=C(O)Cn1cnc2c1CCCC2
InChIInChI=1S/C9H12N2O2/c12-9(13)5-11-6-10-7-3-1-2-4-8(7)11/h6H,1-5H2,(H,12,13)
InChIKeyXJDAVGNSIUIIGA-UHFFFAOYSA-N
XLogP0.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid (CID 55274021) is 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid is O=C(O)Cn1cnc2c1CCCC2.
What is the InChIKey of 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid?
The InChIKey is XJDAVGNSIUIIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c12-9(13)5-11-6-10-7-3-1-2-4-8(7)11/h6H,1-5H2,(H,12,13).
What are the key properties of 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid?
2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid has a molecular weight of 180.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 55274021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).