methyl 3-acetylbenzimidazole-5-carboxylate

C11H10N2O3 — CID 12795316

IUPACmethyl 3-acetylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(C(C)=O)c2c1
InChIInChI=1S/C11H10N2O3/c1-7(14)13-6-12-9-4-3-8(5-10(9)13)11(15)16-2/h3-6H,1-2H3
InChIKeyDFWYEZGNEUHQBN-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.48
Rot. Bonds1

About methyl 3-acetylbenzimidazole-5-carboxylate

methyl 3-acetylbenzimidazole-5-carboxylate (PubChem CID 12795316) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is methyl 3-acetylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetylbenzimidazole-5-carboxylate
PubChem CID12795316
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namemethyl 3-acetylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(C(C)=O)c2c1
InChIInChI=1S/C11H10N2O3/c1-7(14)13-6-12-9-4-3-8(5-10(9)13)11(15)16-2/h3-6H,1-2H3
InChIKeyDFWYEZGNEUHQBN-UHFFFAOYSA-N
XLogP1.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175
methyl phenazine-2-carboxylate
CID 617185
6-(ethylcarbamoyl)benzimidazole-1-carbonyl iodide
CID 170105840
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 68663445
methyl 3-[(4-diethoxyphosphorylphenyl)methyl]benzimidazole-5-carboxylate
CID 155195344
methyl 3-[(4-methoxycarbonylphenyl)methoxy]benzotriazole-5-carboxylate
CID 7705938
methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate
CID 89494457
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
methyl 1-(2-bromophenyl)benzimidazole-5-carboxylate
CID 67372009

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-acetylbenzimidazole-5-carboxylate (CID 12795316) is methyl 3-acetylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-acetylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-acetylbenzimidazole-5-carboxylate is COC(=O)c1ccc2ncn(C(C)=O)c2c1.
What is the InChIKey of methyl 3-acetylbenzimidazole-5-carboxylate?
The InChIKey is DFWYEZGNEUHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-7(14)13-6-12-9-4-3-8(5-10(9)13)11(15)16-2/h3-6H,1-2H3.
What are the key properties of methyl 3-acetylbenzimidazole-5-carboxylate?
methyl 3-acetylbenzimidazole-5-carboxylate has a molecular weight of 218.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetylbenzimidazole-5-carboxylate is sourced from PubChem (CID 12795316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).