2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate

C10H13NO2 — CID 71438284

IUPAC2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate
SMILESC=CC(C)(C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C10H13NO2/c1-4-10(2,3)13-9(12)8-6-5-7-11-8/h4-7,11H,1H2,2-3H3
InChIKeyNAZLYNLXIKLORM-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.14
Rot. Bonds3

About 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate

2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate (PubChem CID 71438284) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate
PubChem CID71438284
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate
SMILESC=CC(C)(C)OC(=O)c1ccc[nH]1
InChIInChI=1S/C10H13NO2/c1-4-10(2,3)13-9(12)8-6-5-7-11-8/h4-7,11H,1H2,2-3H3
InChIKeyNAZLYNLXIKLORM-UHFFFAOYSA-N
XLogP2.14
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate (CID 71438284) is 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate is C=CC(C)(C)OC(=O)c1ccc[nH]1.
What is the InChIKey of 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate?
The InChIKey is NAZLYNLXIKLORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-10(2,3)13-9(12)8-6-5-7-11-8/h4-7,11H,1H2,2-3H3.
What are the key properties of 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate?
2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate has a molecular weight of 179.22 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71438284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).