2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol

C10H13NO — CID 3531139

IUPAC2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol
SMILESCn1cccc1C#CC(C)(C)O
InChIInChI=1S/C10H13NO/c1-10(2,12)7-6-9-5-4-8-11(9)3/h4-5,8,12H,1-3H3
InChIKeyVDUSDLIMPOSOAB-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.15
Rot. Bonds

About 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol

2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol (PubChem CID 3531139) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol
PubChem CID3531139
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol
SMILESCn1cccc1C#CC(C)(C)O
InChIInChI=1S/C10H13NO/c1-10(2,12)7-6-9-5-4-8-11(9)3/h4-5,8,12H,1-3H3
InChIKeyVDUSDLIMPOSOAB-UHFFFAOYSA-N
XLogP1.15
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol (CID 3531139) is 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol is Cn1cccc1C#CC(C)(C)O.
What is the InChIKey of 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol?
The InChIKey is VDUSDLIMPOSOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-10(2,12)7-6-9-5-4-8-11(9)3/h4-5,8,12H,1-3H3.
What are the key properties of 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol?
2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol has a molecular weight of 163.22 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylpyrrol-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 3531139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).