methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride

C7H13Cl2N3O2 — CID 75525606

IUPACmethyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride
SMILESCOC(=O)C(N)c1cncn1C.Cl.Cl
InChIInChI=1S/C7H11N3O2.2ClH/c1-10-4-9-3-5(10)6(8)7(11)12-2;;/h3-4,6H,8H2,1-2H3;2*1H
InChIKeyRXAYWQYXGLAETK-UHFFFAOYSA-N
MW242.11 g/mol
LogP0.44
Rot. Bonds2

About methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride

methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride (PubChem CID 75525606) has the molecular formula C7H13Cl2N3O2 and a molecular weight of 242.11 g/mol. Its IUPAC name is methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride
PubChem CID75525606
Molecular FormulaC7H13Cl2N3O2
Molecular Weight242.11 g/mol
Exact Mass241.04
IUPAC Namemethyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride
SMILESCOC(=O)C(N)c1cncn1C.Cl.Cl
InChIInChI=1S/C7H11N3O2.2ClH/c1-10-4-9-3-5(10)6(8)7(11)12-2;;/h3-4,6H,8H2,1-2H3;2*1H
InChIKeyRXAYWQYXGLAETK-UHFFFAOYSA-N
XLogP0.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.11
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride?
The IUPAC name of methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride (CID 75525606) is methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride.
What is the SMILES notation for methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride?
The canonical SMILES for methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride is COC(=O)C(N)c1cncn1C.Cl.Cl.
What is the InChIKey of methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride?
The InChIKey is RXAYWQYXGLAETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.2ClH/c1-10-4-9-3-5(10)6(8)7(11)12-2;;/h3-4,6H,8H2,1-2H3;2*1H.
What are the key properties of methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride?
methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride has a molecular weight of 242.11 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-(3-methylimidazol-4-yl)acetate;dihydrochloride is sourced from PubChem (CID 75525606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).