methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate

C8H8N2O2 — CID 103512298

IUPACmethyl 3-(3-methylimidazol-4-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cncn1C
InChIInChI=1S/C8H8N2O2/c1-10-6-9-5-7(10)3-4-8(11)12-2/h5-6H,1-2H3
InChIKeyZXQKSYMHKIPDAO-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.06
Rot. Bonds

About methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate

methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate (PubChem CID 103512298) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-methylimidazol-4-yl)prop-2-ynoate
PubChem CID103512298
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 3-(3-methylimidazol-4-yl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cncn1C
InChIInChI=1S/C8H8N2O2/c1-10-6-9-5-7(10)3-4-8(11)12-2/h5-6H,1-2H3
InChIKeyZXQKSYMHKIPDAO-UHFFFAOYSA-N
XLogP-0.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate (CID 103512298) is methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate is COC(=O)C#Cc1cncn1C.
What is the InChIKey of methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate?
The InChIKey is ZXQKSYMHKIPDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-10-6-9-5-7(10)3-4-8(11)12-2/h5-6H,1-2H3.
What are the key properties of methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate?
methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate has a molecular weight of 164.16 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylimidazol-4-yl)prop-2-ynoate is sourced from PubChem (CID 103512298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).