1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one

C11H14ClNO2 — CID 90064185

IUPAC1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one
SMILESC=C(OC)c1c(Cl)ccn1CC(=O)CC
InChIInChI=1S/C11H14ClNO2/c1-4-9(14)7-13-6-5-10(12)11(13)8(2)15-3/h5-6H,2,4,7H2,1,3H3
InChIKeyVOSQIHGQBTYVAP-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one

1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one (PubChem CID 90064185) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one
PubChem CID90064185
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one
SMILESC=C(OC)c1c(Cl)ccn1CC(=O)CC
InChIInChI=1S/C11H14ClNO2/c1-4-9(14)7-13-6-5-10(12)11(13)8(2)15-3/h5-6H,2,4,7H2,1,3H3
InChIKeyVOSQIHGQBTYVAP-UHFFFAOYSA-N
XLogP2.74
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one?
The IUPAC name of 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one (CID 90064185) is 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one.
What is the SMILES notation for 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one?
The canonical SMILES for 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one is C=C(OC)c1c(Cl)ccn1CC(=O)CC.
What is the InChIKey of 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one?
The InChIKey is VOSQIHGQBTYVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-4-9(14)7-13-6-5-10(12)11(13)8(2)15-3/h5-6H,2,4,7H2,1,3H3.
What are the key properties of 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one?
1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one has a molecular weight of 227.69 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(1-methoxyethenyl)pyrrol-1-yl]butan-2-one is sourced from PubChem (CID 90064185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).