1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione

C16H16ClNO3 — CID 175322879

IUPAC1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione
SMILESCCCCC(Cl)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C16H16ClNO3/c1-2-3-4-13(17)16(21)11-5-7-12(8-6-11)18-14(19)9-10-15(18)20/h5-10,13H,2-4H2,1H3
InChIKeyBCLYMLIPQZOQSK-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.10
Rot. Bonds6

About 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione

1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione (PubChem CID 175322879) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione
PubChem CID175322879
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione
SMILESCCCCC(Cl)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C16H16ClNO3/c1-2-3-4-13(17)16(21)11-5-7-12(8-6-11)18-14(19)9-10-15(18)20/h5-10,13H,2-4H2,1H3
InChIKeyBCLYMLIPQZOQSK-UHFFFAOYSA-N
XLogP3.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
1-[4-(2-hydroxyacetyl)phenyl]pyrrole-2,5-dione
CID 86218281
1-[4-[2-(dimethylamino)acetyl]phenyl]pyrrole-2,5-dione
CID 170895995
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597
1-[4-[4-[1-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]butyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 174939260
2-chloro-1-(4-pentylphenyl)butan-1-one
CID 146007790
1-[4-(dihydroxymethyl)phenyl]pyrrole-2,5-dione
CID 149391742
1-[4-[1-[4-(3-oxo-3-phenylprop-1-enyl)phenyl]octadecyl]phenyl]pyrrole-2,5-dione
CID 91531221
2-(2,5-dioxopyrrol-1-yl)hexanoyl chloride
CID 86594965
N-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanamide
CID 69325577
5,8-dichlorododecane-6,7-dione
CID 140986134
1-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]pyrrole-2,5-dione
CID 4124115

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione (CID 175322879) is 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione is CCCCC(Cl)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione?
The InChIKey is BCLYMLIPQZOQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-2-3-4-13(17)16(21)11-5-7-12(8-6-11)18-14(19)9-10-15(18)20/h5-10,13H,2-4H2,1H3.
What are the key properties of 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione?
1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione has a molecular weight of 305.76 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorohexanoyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 175322879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).