7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C14H12N2O3 — CID 175894977

IUPAC7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC#Cc1cc(C(=O)O)cc2c1ncn2CC1CCO1
InChIInChI=1S/C14H12N2O3/c1-2-9-5-10(14(17)18)6-12-13(9)15-8-16(12)7-11-3-4-19-11/h1,5-6,8,11H,3-4,7H2,(H,17,18)
InChIKeyOUBWFQJWWQXWQE-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.50
Rot. Bonds3

About 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175894977) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID175894977
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESC#Cc1cc(C(=O)O)cc2c1ncn2CC1CCO1
InChIInChI=1S/C14H12N2O3/c1-2-9-5-10(14(17)18)6-12-13(9)15-8-16(12)7-11-3-4-19-11/h1,5-6,8,11H,3-4,7H2,(H,17,18)
InChIKeyOUBWFQJWWQXWQE-UHFFFAOYSA-N
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-(dimethylamino)ethoxy]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 170650541
7-(1-methylpyrrolidin-3-yl)oxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170650546
3-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791226
1-(oxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 54942703
3-(1,4-dioxan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791302
chloromethyl 3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175836767
3-[(4-ethylmorpholin-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 114400969
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175431440
1-(oxetan-2-ylmethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxylic acid
CID 175848581
1-(oxan-2-ylmethyl)indole-6-carboxylic acid
CID 63936403
2-(chloromethyl)-7-(cyclopropylmethoxy)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587723
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663

Frequently Asked Questions

What is the IUPAC name of 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175894977) is 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is C#Cc1cc(C(=O)O)cc2c1ncn2CC1CCO1.
What is the InChIKey of 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is OUBWFQJWWQXWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-2-9-5-10(14(17)18)6-12-13(9)15-8-16(12)7-11-3-4-19-11/h1,5-6,8,11H,3-4,7H2,(H,17,18).
What are the key properties of 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175894977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).