methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate

C12H13N3O2 — CID 112579438

IUPACmethyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1-n1ccnc1C
InChIInChI=1S/C12H13N3O2/c1-8-14-6-7-15(8)11-9(12(16)17-2)4-3-5-10(11)13/h3-7H,13H2,1-2H3
InChIKeyPKTPYOOORYUXPE-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.55
Rot. Bonds2

About methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate

methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate (PubChem CID 112579438) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
PubChem CID112579438
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Namemethyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1-n1ccnc1C
InChIInChI=1S/C12H13N3O2/c1-8-14-6-7-15(8)11-9(12(16)17-2)4-3-5-10(11)13/h3-7H,13H2,1-2H3
InChIKeyPKTPYOOORYUXPE-UHFFFAOYSA-N
XLogP1.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.55
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

dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-(3-carbamoylpyrazol-1-yl)benzoate
CID 112579519
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 115935018
methyl 3-amino-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 115935524
methyl 2-amino-3-(4,5-dimethylimidazol-1-yl)benzoate
CID 113333208
2-(2-methylimidazol-1-yl)pyridine-3-carboxamide
CID 55239978
2-(2-methylimidazol-1-yl)aniline;hydrochloride
CID 126802319
ethane;methyl 3-aminopyridine-2-carboxylate
CID 168887245
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 2-methylpyridine-3-carboxylate
CID 7015327
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate (CID 112579438) is methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate is COC(=O)c1cccc(N)c1-n1ccnc1C.
What is the InChIKey of methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate?
The InChIKey is PKTPYOOORYUXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8-14-6-7-15(8)11-9(12(16)17-2)4-3-5-10(11)13/h3-7H,13H2,1-2H3.
What are the key properties of methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate?
methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate has a molecular weight of 231.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate is sourced from PubChem (CID 112579438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).