2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C15H15ClINO — CID 114257777

IUPAC2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1I
InChIInChI=1S/C15H15ClINO/c1-9-4-5-12(7-14(9)17)18-10(2)6-13(11(18)3)15(19)8-16/h4-7H,8H2,1-3H3
InChIKeyNFSBKKBDUSQECX-UHFFFAOYSA-N
MW387.65 g/mol
LogP4.43
Rot. Bonds3

About 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 114257777) has the molecular formula C15H15ClINO and a molecular weight of 387.65 g/mol. Its IUPAC name is 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID114257777
Molecular FormulaC15H15ClINO
Molecular Weight387.65 g/mol
Exact Mass386.99
IUPAC Name2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1I
InChIInChI=1S/C15H15ClINO/c1-9-4-5-12(7-14(9)17)18-10(2)6-13(11(18)3)15(19)8-16/h4-7H,8H2,1-3H3
InChIKeyNFSBKKBDUSQECX-UHFFFAOYSA-N
XLogP4.43
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
1-[1-(4-bromo-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 79758052
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
2-chloro-1-[1-(2,5-difluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 103586829
2-chloro-1-(5-iodo-2,4-dimethylphenyl)ethanone
CID 171002229
2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
CID 45042535
2-amino-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 152935672
4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-N-[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]benzonitrilium
CID 153386899
1-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-2-iodoethanone
CID 90315999
2-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 43145731

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 114257777) is 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1I.
What is the InChIKey of 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is NFSBKKBDUSQECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClINO/c1-9-4-5-12(7-14(9)17)18-10(2)6-13(11(18)3)15(19)8-16/h4-7H,8H2,1-3H3.
What are the key properties of 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 387.65 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 114257777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).