methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate

C9H16N2O2 — CID 68710084

IUPACmethyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)CN=CN1
InChIInChI=1S/C9H16N2O2/c1-7(2)4-9(8(12)13-3)5-10-6-11-9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyBPWHFXMKJUJBAD-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.58
Rot. Bonds3

About methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate

methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate (PubChem CID 68710084) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate
PubChem CID68710084
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namemethyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)CN=CN1
InChIInChI=1S/C9H16N2O2/c1-7(2)4-9(8(12)13-3)5-10-6-11-9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyBPWHFXMKJUJBAD-UHFFFAOYSA-N
XLogP0.58
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate?
The IUPAC name of methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate (CID 68710084) is methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate.
What is the SMILES notation for methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate?
The canonical SMILES for methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate is COC(=O)C1(CC(C)C)CN=CN1.
What is the InChIKey of methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate?
The InChIKey is BPWHFXMKJUJBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(2)4-9(8(12)13-3)5-10-6-11-9/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate?
methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methylpropyl)-1,4-dihydroimidazole-5-carboxylate is sourced from PubChem (CID 68710084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).