methyl 4-(3-amino-2H-imidazol-1-yl)benzoate

C11H13N3O2 — CID 57150577

IUPACmethyl 4-(3-amino-2H-imidazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C=CN(N)C2)cc1
InChIInChI=1S/C11H13N3O2/c1-16-11(15)9-2-4-10(5-3-9)13-6-7-14(12)8-13/h2-7H,8,12H2,1H3
InChIKeyXZTFYJJSGMLWNY-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.90
Rot. Bonds2

About methyl 4-(3-amino-2H-imidazol-1-yl)benzoate

methyl 4-(3-amino-2H-imidazol-1-yl)benzoate (PubChem CID 57150577) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-(3-amino-2H-imidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-2H-imidazol-1-yl)benzoate
PubChem CID57150577
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 4-(3-amino-2H-imidazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C=CN(N)C2)cc1
InChIInChI=1S/C11H13N3O2/c1-16-11(15)9-2-4-10(5-3-9)13-6-7-14(12)8-13/h2-7H,8,12H2,1H3
InChIKeyXZTFYJJSGMLWNY-UHFFFAOYSA-N
XLogP0.90
TPSA58.80 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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate
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CID 159177716
CID 159177716
methyl 4-(3-aminopyrrol-1-yl)benzoate
CID 175569403
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6566625
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-2H-imidazol-1-yl)benzoate?
The IUPAC name of methyl 4-(3-amino-2H-imidazol-1-yl)benzoate (CID 57150577) is methyl 4-(3-amino-2H-imidazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-amino-2H-imidazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-amino-2H-imidazol-1-yl)benzoate is COC(=O)c1ccc(N2C=CN(N)C2)cc1.
What is the InChIKey of methyl 4-(3-amino-2H-imidazol-1-yl)benzoate?
The InChIKey is XZTFYJJSGMLWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-11(15)9-2-4-10(5-3-9)13-6-7-14(12)8-13/h2-7H,8,12H2,1H3.
What are the key properties of methyl 4-(3-amino-2H-imidazol-1-yl)benzoate?
methyl 4-(3-amino-2H-imidazol-1-yl)benzoate has a molecular weight of 219.24 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-2H-imidazol-1-yl)benzoate is sourced from PubChem (CID 57150577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).