ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate

C9H14N4O2 — CID 68724798

IUPACethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1N=CN(C)C
InChIInChI=1S/C9H14N4O2/c1-4-15-9(14)7-8(11-5-10-7)12-6-13(2)3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyMHRSDVJDGODTOT-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.81
Rot. Bonds4

About ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate

ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate (PubChem CID 68724798) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
PubChem CID68724798
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nameethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1[nH]cnc1N=CN(C)C
InChIInChI=1S/C9H14N4O2/c1-4-15-9(14)7-8(11-5-10-7)12-6-13(2)3/h5-6H,4H2,1-3H3,(H,10,11)
InChIKeyMHRSDVJDGODTOT-UHFFFAOYSA-N
XLogP0.81
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate?
The IUPAC name of ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate (CID 68724798) is ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate?
The canonical SMILES for ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate is CCOC(=O)c1[nH]cnc1N=CN(C)C.
What is the InChIKey of ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate?
The InChIKey is MHRSDVJDGODTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-4-15-9(14)7-8(11-5-10-7)12-6-13(2)3/h5-6H,4H2,1-3H3,(H,10,11).
What are the key properties of ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate?
ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate has a molecular weight of 210.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(dimethylaminomethylideneamino)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 68724798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).