methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride

C6H11Cl2N3O2 — CID 163321499

IUPACmethyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1cnc(CN)[nH]1.Cl.Cl
InChIInChI=1S/C6H9N3O2.2ClH/c1-11-6(10)4-3-8-5(2-7)9-4;;/h3H,2,7H2,1H3,(H,8,9);2*1H
InChIKeyHTLILJYNWYZRPN-UHFFFAOYSA-N
MW228.08 g/mol
LogP0.50
Rot. Bonds2

About methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride

methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride (PubChem CID 163321499) has the molecular formula C6H11Cl2N3O2 and a molecular weight of 228.08 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride
PubChem CID163321499
Molecular FormulaC6H11Cl2N3O2
Molecular Weight228.08 g/mol
Exact Mass227.02
IUPAC Namemethyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1cnc(CN)[nH]1.Cl.Cl
InChIInChI=1S/C6H9N3O2.2ClH/c1-11-6(10)4-3-8-5(2-7)9-4;;/h3H,2,7H2,1H3,(H,8,9);2*1H
InChIKeyHTLILJYNWYZRPN-UHFFFAOYSA-N
XLogP0.50
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride (CID 163321499) is methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride is COC(=O)c1cnc(CN)[nH]1.Cl.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride?
The InChIKey is HTLILJYNWYZRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.2ClH/c1-11-6(10)4-3-8-5(2-7)9-4;;/h3H,2,7H2,1H3,(H,8,9);2*1H.
What are the key properties of methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride?
methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride has a molecular weight of 228.08 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-1H-imidazole-5-carboxylate;dihydrochloride is sourced from PubChem (CID 163321499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).