3-(1H-benzimidazol-3-ium-2-yl)propanoate

C10H10N2O2 — CID 4739544

💊View drug profile → procodazole
IUPAC3-(1H-benzimidazol-3-ium-2-yl)propanoate
SMILESO=C([O-])CCc1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyXYWJNTOURDMTPI-UHFFFAOYSA-N
MW190.20 g/mol
LogP-0.34
Rot. Bonds3

About 3-(1H-benzimidazol-3-ium-2-yl)propanoate

3-(1H-benzimidazol-3-ium-2-yl)propanoate (PubChem CID 4739544) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3-(1H-benzimidazol-3-ium-2-yl)propanoate.

Molecular Properties

Compound Name3-(1H-benzimidazol-3-ium-2-yl)propanoate
PubChem CID4739544
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3-(1H-benzimidazol-3-ium-2-yl)propanoate
SMILESO=C([O-])CCc1[nH]c2ccccc2[nH+]1
InChIInChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKeyXYWJNTOURDMTPI-UHFFFAOYSA-N
XLogP-0.34
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-3-ium-2-yl)propanoate?
The IUPAC name of 3-(1H-benzimidazol-3-ium-2-yl)propanoate (CID 4739544) is 3-(1H-benzimidazol-3-ium-2-yl)propanoate.
What is the SMILES notation for 3-(1H-benzimidazol-3-ium-2-yl)propanoate?
The canonical SMILES for 3-(1H-benzimidazol-3-ium-2-yl)propanoate is O=C([O-])CCc1[nH]c2ccccc2[nH+]1.
What is the InChIKey of 3-(1H-benzimidazol-3-ium-2-yl)propanoate?
The InChIKey is XYWJNTOURDMTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-(1H-benzimidazol-3-ium-2-yl)propanoate?
3-(1H-benzimidazol-3-ium-2-yl)propanoate has a molecular weight of 190.20 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-3-ium-2-yl)propanoate is sourced from PubChem (CID 4739544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).