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

C11H13N3O2 — CID 175552595

IUPACmethyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2NC=CN2N)cc1
InChIInChI=1S/C11H13N3O2/c1-16-11(15)9-4-2-8(3-5-9)10-13-6-7-14(10)12/h2-7,10,13H,12H2,1H3
InChIKeyBQNFOJWWTSCJOI-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.72
Rot. Bonds2

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

methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate (PubChem CID 175552595) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate
PubChem CID175552595
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Namemethyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2NC=CN2N)cc1
InChIInChI=1S/C11H13N3O2/c1-16-11(15)9-4-2-8(3-5-9)10-13-6-7-14(10)12/h2-7,10,13H,12H2,1H3
InChIKeyBQNFOJWWTSCJOI-UHFFFAOYSA-N
XLogP0.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate?
The IUPAC name of methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate (CID 175552595) is methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate is COC(=O)c1ccc(C2NC=CN2N)cc1.
What is the InChIKey of methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate?
The InChIKey is BQNFOJWWTSCJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-11(15)9-4-2-8(3-5-9)10-13-6-7-14(10)12/h2-7,10,13H,12H2,1H3.
What are the key properties of methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate?
methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate has a molecular weight of 219.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate is sourced from PubChem (CID 175552595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).