3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

C17H18ClIN2O2 — CID 3373886

IUPAC3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1cc(I)ccc1N1C(=O)C(Cl)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C17H18ClIN2O2/c1-10-4-3-7-20(9-10)15-14(18)16(22)21(17(15)23)13-6-5-12(19)8-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyCIFKVXCSZWUKBY-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.66
Rot. Bonds2

About 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione

3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 3373886) has the molecular formula C17H18ClIN2O2 and a molecular weight of 444.70 g/mol. Its IUPAC name is 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID3373886
Molecular FormulaC17H18ClIN2O2
Molecular Weight444.70 g/mol
Exact Mass444.01
IUPAC Name3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCc1cc(I)ccc1N1C(=O)C(Cl)=C(N2CCCC(C)C2)C1=O
InChIInChI=1S/C17H18ClIN2O2/c1-10-4-3-7-20(9-10)15-14(18)16(22)21(17(15)23)13-6-5-12(19)8-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3
InChIKeyCIFKVXCSZWUKBY-UHFFFAOYSA-N
XLogP3.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2,5-dichlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 2791459
3-chloro-4-[(3S)-3-methylpiperidin-1-yl]-1-phenylpyrrole-2,5-dione
CID 731400
1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110550929
1-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555319
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110562155
1-(3-chloro-4-methylphenyl)-3-(4-chlorophenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571152
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110571175
1-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574086
1-(2,5-difluorophenyl)-3-(4-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110574740
3-(2,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568892
3-(2,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110579310
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564828

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 3373886) is 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is Cc1cc(I)ccc1N1C(=O)C(Cl)=C(N2CCCC(C)C2)C1=O.
What is the InChIKey of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is CIFKVXCSZWUKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClIN2O2/c1-10-4-3-7-20(9-10)15-14(18)16(22)21(17(15)23)13-6-5-12(19)8-11(13)2/h5-6,8,10H,3-4,7,9H2,1-2H3.
What are the key properties of 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione?
3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 444.70 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-iodo-2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 3373886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).