1-butan-2-yl-2-methylpyrrole

C9H15N — CID 90886743

IUPAC1-butan-2-yl-2-methylpyrrole
SMILESCCC(C)n1cccc1C
InChIInChI=1S/C9H15N/c1-4-8(2)10-7-5-6-9(10)3/h5-8H,4H2,1-3H3
InChIKeyYXYBTSWKHCIJCV-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.77
Rot. Bonds2

About 1-butan-2-yl-2-methylpyrrole

1-butan-2-yl-2-methylpyrrole (PubChem CID 90886743) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 1-butan-2-yl-2-methylpyrrole.

Molecular Properties

Compound Name1-butan-2-yl-2-methylpyrrole
PubChem CID90886743
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name1-butan-2-yl-2-methylpyrrole
SMILESCCC(C)n1cccc1C
InChIInChI=1S/C9H15N/c1-4-8(2)10-7-5-6-9(10)3/h5-8H,4H2,1-3H3
InChIKeyYXYBTSWKHCIJCV-UHFFFAOYSA-N
XLogP2.77
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methylpyrrole?
The IUPAC name of 1-butan-2-yl-2-methylpyrrole (CID 90886743) is 1-butan-2-yl-2-methylpyrrole.
What is the SMILES notation for 1-butan-2-yl-2-methylpyrrole?
The canonical SMILES for 1-butan-2-yl-2-methylpyrrole is CCC(C)n1cccc1C.
What is the InChIKey of 1-butan-2-yl-2-methylpyrrole?
The InChIKey is YXYBTSWKHCIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-4-8(2)10-7-5-6-9(10)3/h5-8H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-methylpyrrole?
1-butan-2-yl-2-methylpyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methylpyrrole is sourced from PubChem (CID 90886743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).