methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate

C13H15N3O2 — CID 113333208

IUPACmethyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cnc(C)c2C)c1N
InChIInChI=1S/C13H15N3O2/c1-8-9(2)16(7-15-8)11-6-4-5-10(12(11)14)13(17)18-3/h4-7H,14H2,1-3H3
InChIKeyICQVXIKPJBYTEC-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.86
Rot. Bonds2

About methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate

methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate (PubChem CID 113333208) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate
PubChem CID113333208
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namemethyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2cnc(C)c2C)c1N
InChIInChI=1S/C13H15N3O2/c1-8-9(2)16(7-15-8)11-6-4-5-10(12(11)14)13(17)18-3/h4-7H,14H2,1-3H3
InChIKeyICQVXIKPJBYTEC-UHFFFAOYSA-N
XLogP1.86
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.86
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

methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
CID 112579438
methyl 5-amino-1-(2-methyl-3-nitrophenyl)imidazole-4-carboxylate
CID 107810117
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 5-amino-1-(3-chloro-2-fluorophenyl)imidazole-4-carboxylate
CID 103544659

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate (CID 113333208) is methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate is COC(=O)c1cccc(-n2cnc(C)c2C)c1N.
What is the InChIKey of methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate?
The InChIKey is ICQVXIKPJBYTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-9(2)16(7-15-8)11-6-4-5-10(12(11)14)13(17)18-3/h4-7H,14H2,1-3H3.
What are the key properties of methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate?
methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate has a molecular weight of 245.28 g/mol, XLogP of 1.86, 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-(4,5-dimethylimidazol-1-yl)benzoate is sourced from PubChem (CID 113333208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).