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

C5H8N2O2 — CID 45116474

IUPACmethyl 4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=CN1
InChIInChI=1S/C5H8N2O2/c1-9-5(8)4-2-6-3-7-4/h3-4H,2H2,1H3,(H,6,7)
InChIKeyHDJOZRJKHMBVCU-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.84
Rot. Bonds1

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

methyl 4,5-dihydro-1H-imidazole-5-carboxylate (PubChem CID 45116474) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 4,5-dihydro-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dihydro-1H-imidazole-5-carboxylate
PubChem CID45116474
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namemethyl 4,5-dihydro-1H-imidazole-5-carboxylate
SMILESCOC(=O)C1CN=CN1
InChIInChI=1S/C5H8N2O2/c1-9-5(8)4-2-6-3-7-4/h3-4H,2H2,1H3,(H,6,7)
InChIKeyHDJOZRJKHMBVCU-UHFFFAOYSA-N
XLogP-0.84
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Dihydro-1H-imidazole-5-carboxylic acid
CID 18000706
methyl 2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71756649
methyl (5S)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
CID 96839548
methyl (5R)-2-(trifluoromethyl)-4,5-dihydro-1H-imidazole-5-carboxylate
CID 96839551
Methyl 5,5-dimethyl-1,4-dihydroimidazole-4-carboxylate
CID 12370123
Methyl 2-(methylthio)-4,5-dihydro-1H-imidazole-4-carboxylate
CID 45121003
Methyl 5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 53427560
methyl 2-propyl-4,5-dihydro-1H-imidazole-5-carboxylate
CID 68703572
methyl 2-methyl-4,5-dihydro-1H-imidazole-5-carboxylate
CID 68708922
methyl 2-ethyl-4,5-dihydro-1H-imidazole-5-carboxylate
CID 69299892
Ethyl 5-methyl-1,4-dihydroimidazole-5-carboxylate
CID 69627460
ethyl 4,5-dihydro-1H-imidazole-5-carboxylate
CID 70396567

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dihydro-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4,5-dihydro-1H-imidazole-5-carboxylate (CID 45116474) is methyl 4,5-dihydro-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4,5-dihydro-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4,5-dihydro-1H-imidazole-5-carboxylate is COC(=O)C1CN=CN1.
What is the InChIKey of methyl 4,5-dihydro-1H-imidazole-5-carboxylate?
The InChIKey is HDJOZRJKHMBVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-9-5(8)4-2-6-3-7-4/h3-4H,2H2,1H3,(H,6,7).
What are the key properties of methyl 4,5-dihydro-1H-imidazole-5-carboxylate?
methyl 4,5-dihydro-1H-imidazole-5-carboxylate has a molecular weight of 128.13 g/mol, XLogP of -0.84, 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 is sourced from PubChem (CID 45116474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).