2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one

C14H20ClNO — CID 106188032

IUPAC2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
SMILESCC(C)=CCn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C14H20ClNO/c1-9(2)6-7-16-10(3)8-13(12(16)5)14(17)11(4)15/h6,8,11H,7H2,1-5H3
InChIKeyXFJUVHCTMNRXLV-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.88
Rot. Bonds4

About 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one

2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one (PubChem CID 106188032) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
PubChem CID106188032
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one
SMILESCC(C)=CCn1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C14H20ClNO/c1-9(2)6-7-16-10(3)8-13(12(16)5)14(17)11(4)15/h6,8,11H,7H2,1-5H3
InChIKeyXFJUVHCTMNRXLV-UHFFFAOYSA-N
XLogP3.88
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one (CID 106188032) is 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one is CC(C)=CCn1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one?
The InChIKey is XFJUVHCTMNRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-9(2)6-7-16-10(3)8-13(12(16)5)14(17)11(4)15/h6,8,11H,7H2,1-5H3.
What are the key properties of 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one?
2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one has a molecular weight of 253.77 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2,5-dimethyl-1-(3-methylbut-2-enyl)pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 106188032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).