methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate

C10H13N3O2 — CID 65172627

IUPACmethyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CCCC#N
InChIInChI=1S/C10H13N3O2/c1-8-12-7-9(10(14)15-2)13(8)6-4-3-5-11/h7H,3-4,6H2,1-2H3
InChIKeyZGMXJRHGCPQFFF-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.28
Rot. Bonds4

About methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate

methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate (PubChem CID 65172627) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate
PubChem CID65172627
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cnc(C)n1CCCC#N
InChIInChI=1S/C10H13N3O2/c1-8-12-7-9(10(14)15-2)13(8)6-4-3-5-11/h7H,3-4,6H2,1-2H3
InChIKeyZGMXJRHGCPQFFF-UHFFFAOYSA-N
XLogP1.28
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate?
The IUPAC name of methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate (CID 65172627) is methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate is COC(=O)c1cnc(C)n1CCCC#N.
What is the InChIKey of methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate?
The InChIKey is ZGMXJRHGCPQFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-8-12-7-9(10(14)15-2)13(8)6-4-3-5-11/h7H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate?
methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-cyanopropyl)-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 65172627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).