ethyl 7-amino-1-methylbenzimidazole-2-carboxylate

C11H13N3O2 — CID 131268180

IUPACethyl 7-amino-1-methylbenzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2cccc(N)c2n1C
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)10-13-8-6-4-5-7(12)9(8)14(10)2/h4-6H,3,12H2,1-2H3
InChIKeyDJZUWHHBGBIZJN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.33
Rot. Bonds2

About ethyl 7-amino-1-methylbenzimidazole-2-carboxylate

ethyl 7-amino-1-methylbenzimidazole-2-carboxylate (PubChem CID 131268180) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 7-amino-1-methylbenzimidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-1-methylbenzimidazole-2-carboxylate
PubChem CID131268180
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 7-amino-1-methylbenzimidazole-2-carboxylate
SMILESCCOC(=O)c1nc2cccc(N)c2n1C
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)10-13-8-6-4-5-7(12)9(8)14(10)2/h4-6H,3,12H2,1-2H3
InChIKeyDJZUWHHBGBIZJN-UHFFFAOYSA-N
XLogP1.33
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-bromo-1-methylbenzimidazole-2-carboxylate;ethyl 1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole-2-carboxylate;1-methylpiperazine
CID 160804795
ethyl 4-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357720
ethyl 5-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63358168
ethyl 6-fluoro-1-methylbenzimidazole-2-carboxylate
CID 63357942
ethyl 5-amino-4-fluoro-1-methylimidazole-2-carboxylate
CID 71743160
ethyl 4-amino-5-fluoro-1-methylimidazole-2-carboxylate
CID 71743159
diethyl phenazine-1,6-dicarboxylate
CID 71514835
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155
ethyl 2-amino-6-hydroxybenzoate
CID 70700315
ethyl 2-(1,7-dimethylbenzimidazol-2-yl)-2-methylpropanoate
CID 81455583
hexyl 1-methylbenzimidazole-2-carboxylate
CID 135058343
ethyl 4-amino-1-methylimidazole-2-carboxylate;hydrochloride
CID 22349687

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-1-methylbenzimidazole-2-carboxylate?
The IUPAC name of ethyl 7-amino-1-methylbenzimidazole-2-carboxylate (CID 131268180) is ethyl 7-amino-1-methylbenzimidazole-2-carboxylate.
What is the SMILES notation for ethyl 7-amino-1-methylbenzimidazole-2-carboxylate?
The canonical SMILES for ethyl 7-amino-1-methylbenzimidazole-2-carboxylate is CCOC(=O)c1nc2cccc(N)c2n1C.
What is the InChIKey of ethyl 7-amino-1-methylbenzimidazole-2-carboxylate?
The InChIKey is DJZUWHHBGBIZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-16-11(15)10-13-8-6-4-5-7(12)9(8)14(10)2/h4-6H,3,12H2,1-2H3.
What are the key properties of ethyl 7-amino-1-methylbenzimidazole-2-carboxylate?
ethyl 7-amino-1-methylbenzimidazole-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-1-methylbenzimidazole-2-carboxylate is sourced from PubChem (CID 131268180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).