3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid

C12H12N2O4 — CID 116930141

IUPAC3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C12H12N2O4/c15-10(16)12(5-18-6-12)4-7-1-2-8-9(3-7)14-11(17)13-8/h1-3H,4-6H2,(H,15,16)(H2,13,14,17)
InChIKeyUPNKUQQVXQOPGA-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.50
Rot. Bonds3

About 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid

3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930141) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116930141
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3[nH]c(=O)[nH]c3c2)COC1
InChIInChI=1S/C12H12N2O4/c15-10(16)12(5-18-6-12)4-7-1-2-8-9(3-7)14-11(17)13-8/h1-3H,4-6H2,(H,15,16)(H2,13,14,17)
InChIKeyUPNKUQQVXQOPGA-UHFFFAOYSA-N
XLogP0.50
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)acetic acid
CID 19002737
4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)butanoic acid
CID 28744232
2,2-Difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
CID 116838284
3,3-Difluoro-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
CID 116838401
4,4-Difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116838464
2,2-Difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116839778
3,3-Difluoro-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116839889
3-(1,3-Dimethyl-2-oxo-2,3-dihydro-1H-benzoimidazol-5-yl)-propionic acid
CID 25917105
2,3-Dihydro-beta-methyl-2-oxo-1H-benzimidazole-5-propanoic acid
CID 595402
2-(2,3-Dihydro-2-oxo-1H-benzo[d]imidazol-5-yl)propanoic acid
CID 15558036
2-amino-3-(1-methyl-2-oxo-3H-benzimidazol-5-yl)propanoic acid
CID 20369923
2-Amino-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methylpropanoic acid
CID 20369924

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid (CID 116930141) is 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid is O=C(O)C1(Cc2ccc3[nH]c(=O)[nH]c3c2)COC1.
What is the InChIKey of 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is UPNKUQQVXQOPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10(16)12(5-18-6-12)4-7-1-2-8-9(3-7)14-11(17)13-8/h1-3H,4-6H2,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid?
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).