1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one

C12H16ClNO — CID 106439580

IUPAC1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(C/C(C)=C/Cl)c1
InChIInChI=1S/C12H16ClNO/c1-3-4-12(15)11-5-6-14(9-11)8-10(2)7-13/h5-7,9H,3-4,8H2,1-2H3/b10-7+
InChIKeyAAEUWIWOGNKXLV-JXMROGBWSA-N
MW225.72 g/mol
LogP3.61
Rot. Bonds5

About 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one

1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one (PubChem CID 106439580) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one
PubChem CID106439580
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(C/C(C)=C/Cl)c1
InChIInChI=1S/C12H16ClNO/c1-3-4-12(15)11-5-6-14(9-11)8-10(2)7-13/h5-7,9H,3-4,8H2,1-2H3/b10-7+
InChIKeyAAEUWIWOGNKXLV-JXMROGBWSA-N
XLogP3.61
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one (CID 106439580) is 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(C/C(C)=C/Cl)c1.
What is the InChIKey of 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one?
The InChIKey is AAEUWIWOGNKXLV-JXMROGBWSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-3-4-12(15)11-5-6-14(9-11)8-10(2)7-13/h5-7,9H,3-4,8H2,1-2H3/b10-7+.
What are the key properties of 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one?
1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one has a molecular weight of 225.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-3-chloro-2-methylprop-2-enyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 106439580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).