1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone

C11H15NO — CID 79107556

IUPAC1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone
SMILESC=C(CC)Cn1cccc1C(C)=O
InChIInChI=1S/C11H15NO/c1-4-9(2)8-12-7-5-6-11(12)10(3)13/h5-7H,2,4,8H2,1,3H3
InChIKeyBDHXLVPDYBWOEQ-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.66
Rot. Bonds4

About 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone

1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone (PubChem CID 79107556) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone
PubChem CID79107556
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone
SMILESC=C(CC)Cn1cccc1C(C)=O
InChIInChI=1S/C11H15NO/c1-4-9(2)8-12-7-5-6-11(12)10(3)13/h5-7H,2,4,8H2,1,3H3
InChIKeyBDHXLVPDYBWOEQ-UHFFFAOYSA-N
XLogP2.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.66
H-Bond Donors ≤ 50
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 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone (CID 79107556) is 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone is C=C(CC)Cn1cccc1C(C)=O.
What is the InChIKey of 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone?
The InChIKey is BDHXLVPDYBWOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-4-9(2)8-12-7-5-6-11(12)10(3)13/h5-7H,2,4,8H2,1,3H3.
What are the key properties of 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone?
1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone has a molecular weight of 177.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylidenebutyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 79107556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).