methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride

C5H9ClN2O2 — CID 71756528

IUPACmethyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride
SMILESCOC(=O)C1CN=CN1.Cl
InChIInChI=1S/C5H8N2O2.ClH/c1-9-5(8)4-2-6-3-7-4;/h3-4H,2H2,1H3,(H,6,7);1H
InChIKeyCTBZQWYACCNIEC-UHFFFAOYSA-N
MW164.59 g/mol
LogP-0.42
Rot. Bonds1

About methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride

methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride (PubChem CID 71756528) has the molecular formula C5H9ClN2O2 and a molecular weight of 164.59 g/mol. Its IUPAC name is methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride
PubChem CID71756528
Molecular FormulaC5H9ClN2O2
Molecular Weight164.59 g/mol
Exact Mass164.04
IUPAC Namemethyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride
SMILESCOC(=O)C1CN=CN1.Cl
InChIInChI=1S/C5H8N2O2.ClH/c1-9-5(8)4-2-6-3-7-4;/h3-4H,2H2,1H3,(H,6,7);1H
InChIKeyCTBZQWYACCNIEC-UHFFFAOYSA-N
XLogP-0.42
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride?
The IUPAC name of methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride (CID 71756528) is methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride is COC(=O)C1CN=CN1.Cl.
What is the InChIKey of methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride?
The InChIKey is CTBZQWYACCNIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2.ClH/c1-9-5(8)4-2-6-3-7-4;/h3-4H,2H2,1H3,(H,6,7);1H.
What are the key properties of methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride?
methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride has a molecular weight of 164.59 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dihydro-1H-imidazole-5-carboxylate;hydrochloride is sourced from PubChem (CID 71756528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).