1-(3-methylbutyl)pyrrole

C9H15N — CID 19863974

IUPAC1-(3-methylbutyl)pyrrole
SMILESCC(C)CCn1cccc1
InChIInChI=1S/C9H15N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyQNFYLUDPMZVIOW-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.53
Rot. Bonds3

About 1-(3-methylbutyl)pyrrole

1-(3-methylbutyl)pyrrole (PubChem CID 19863974) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 1-(3-methylbutyl)pyrrole.

Molecular Properties

Compound Name1-(3-methylbutyl)pyrrole
PubChem CID19863974
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name1-(3-methylbutyl)pyrrole
SMILESCC(C)CCn1cccc1
InChIInChI=1S/C9H15N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,6-7,9H,5,8H2,1-2H3
InChIKeyQNFYLUDPMZVIOW-UHFFFAOYSA-N
XLogP2.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)pyrrole?
The IUPAC name of 1-(3-methylbutyl)pyrrole (CID 19863974) is 1-(3-methylbutyl)pyrrole.
What is the SMILES notation for 1-(3-methylbutyl)pyrrole?
The canonical SMILES for 1-(3-methylbutyl)pyrrole is CC(C)CCn1cccc1.
What is the InChIKey of 1-(3-methylbutyl)pyrrole?
The InChIKey is QNFYLUDPMZVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-9(2)5-8-10-6-3-4-7-10/h3-4,6-7,9H,5,8H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)pyrrole?
1-(3-methylbutyl)pyrrole has a molecular weight of 137.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)pyrrole is sourced from PubChem (CID 19863974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).