[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate

C13H16ClNO3 — CID 13349844

IUPAC[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate
SMILESCC(=O)OCC/C=C(\Cl)c1c(C=O)[nH]c(C)c1C
InChIInChI=1S/C13H16ClNO3/c1-8-9(2)15-12(7-16)13(8)11(14)5-4-6-18-10(3)17/h5,7,15H,4,6H2,1-3H3/b11-5-
InChIKeyKRJFDRQMTDXZDH-WZUFQYTHSA-N
MW269.73 g/mol
LogP2.98
Rot. Bonds5

About [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate

[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate (PubChem CID 13349844) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate
PubChem CID13349844
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate
SMILESCC(=O)OCC/C=C(\Cl)c1c(C=O)[nH]c(C)c1C
InChIInChI=1S/C13H16ClNO3/c1-8-9(2)15-12(7-16)13(8)11(14)5-4-6-18-10(3)17/h5,7,15H,4,6H2,1-3H3/b11-5-
InChIKeyKRJFDRQMTDXZDH-WZUFQYTHSA-N
XLogP2.98
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate?
The IUPAC name of [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate (CID 13349844) is [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate.
What is the SMILES notation for [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate?
The canonical SMILES for [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate is CC(=O)OCC/C=C(\Cl)c1c(C=O)[nH]c(C)c1C.
What is the InChIKey of [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate?
The InChIKey is KRJFDRQMTDXZDH-WZUFQYTHSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-9(2)15-12(7-16)13(8)11(14)5-4-6-18-10(3)17/h5,7,15H,4,6H2,1-3H3/b11-5-.
What are the key properties of [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate?
[(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate has a molecular weight of 269.73 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-chloro-4-(2-formyl-4,5-dimethyl-1H-pyrrol-3-yl)but-3-enyl] acetate is sourced from PubChem (CID 13349844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).