methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate

C13H11N3O2 — CID 118938344

IUPACmethyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(N)n(C3=CC=C3)c12
InChIInChI=1S/C13H11N3O2/c1-18-12(17)9-6-3-7-10-11(9)16(13(14)15-10)8-4-2-5-8/h2-7H,1H3,(H2,14,15)
InChIKeyWGUCXVVMFUGMJA-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate

methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate (PubChem CID 118938344) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate
PubChem CID118938344
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Namemethyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(N)n(C3=CC=C3)c12
InChIInChI=1S/C13H11N3O2/c1-18-12(17)9-6-3-7-10-11(9)16(13(14)15-10)8-4-2-5-8/h2-7H,1H3,(H2,14,15)
InChIKeyWGUCXVVMFUGMJA-UHFFFAOYSA-N
XLogP1.82
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate (CID 118938344) is methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate is COC(=O)c1cccc2nc(N)n(C3=CC=C3)c12.
What is the InChIKey of methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate?
The InChIKey is WGUCXVVMFUGMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-18-12(17)9-6-3-7-10-11(9)16(13(14)15-10)8-4-2-5-8/h2-7H,1H3,(H2,14,15).
What are the key properties of methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate?
methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate has a molecular weight of 241.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(cyclobutadienyl)benzimidazole-4-carboxylate is sourced from PubChem (CID 118938344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).