methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate

C8H14N2O2 — CID 68703572

IUPACmethyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCCCC1=NCC(C(=O)OC)N1
InChIInChI=1S/C8H14N2O2/c1-3-4-7-9-5-6(10-7)8(11)12-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyKBKACNDAGLBKPB-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.33
Rot. Bonds3

About methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate

methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 68703572) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate
PubChem CID68703572
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Namemethyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCCCC1=NCC(C(=O)OC)N1
InChIInChI=1S/C8H14N2O2/c1-3-4-7-9-5-6(10-7)8(11)12-2/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyKBKACNDAGLBKPB-UHFFFAOYSA-N
XLogP0.33
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate (CID 68703572) is methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate is CCCC1=NCC(C(=O)OC)N1.
What is the InChIKey of methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate?
The InChIKey is KBKACNDAGLBKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-3-4-7-9-5-6(10-7)8(11)12-2/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate?
methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate is sourced from PubChem (CID 68703572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).