methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate

C10H13N3O2 — CID 15065562

IUPACmethyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
SMILESCOC(=O)NCC#CCn1cncc1C
InChIInChI=1S/C10H13N3O2/c1-9-7-11-8-13(9)6-4-3-5-12-10(14)15-2/h7-8H,5-6H2,1-2H3,(H,12,14)
InChIKeyUQGGIDQHCLFSCA-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.55
Rot. Bonds2

About methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate

methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate (PubChem CID 15065562) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
PubChem CID15065562
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
SMILESCOC(=O)NCC#CCn1cncc1C
InChIInChI=1S/C10H13N3O2/c1-9-7-11-8-13(9)6-4-3-5-12-10(14)15-2/h7-8H,5-6H2,1-2H3,(H,12,14)
InChIKeyUQGGIDQHCLFSCA-UHFFFAOYSA-N
XLogP0.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The IUPAC name of methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate (CID 15065562) is methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate.
What is the SMILES notation for methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The canonical SMILES for methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate is COC(=O)NCC#CCn1cncc1C.
What is the InChIKey of methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
The InChIKey is UQGGIDQHCLFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-9-7-11-8-13(9)6-4-3-5-12-10(14)15-2/h7-8H,5-6H2,1-2H3,(H,12,14).
What are the key properties of methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate?
methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate has a molecular weight of 207.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate is sourced from PubChem (CID 15065562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).