(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone

C13H16INO — CID 100523046

IUPAC(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCCC2)c(I)c1
InChIInChI=1S/C13H16INO/c1-10-5-6-11(12(14)9-10)13(16)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyKLYWXTXIWQYHIS-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.23
Rot. Bonds1

About (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone

(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone (PubChem CID 100523046) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
PubChem CID100523046
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone
SMILESCc1ccc(C(=O)N2CCCCC2)c(I)c1
InChIInChI=1S/C13H16INO/c1-10-5-6-11(12(14)9-10)13(16)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3
InChIKeyKLYWXTXIWQYHIS-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
(4-fluoro-2-iodophenyl)-piperidin-1-ylmethanone
CID 103615017
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
2-(azepane-1-carbonyl)-4-methylbenzenesulfonyl chloride
CID 65454498
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
azepan-1-yl-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]methanone
CID 81111561
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
4-methyl-2-(pyrrolidine-1-carbonyl)benzenesulfonyl chloride
CID 65454308
(4,4-dimethylpiperidin-1-yl)-(2-iodo-5-methylphenyl)methanone
CID 172648482
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120

Frequently Asked Questions

What is the IUPAC name of (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone (CID 100523046) is (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone is Cc1ccc(C(=O)N2CCCCC2)c(I)c1.
What is the InChIKey of (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone?
The InChIKey is KLYWXTXIWQYHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO/c1-10-5-6-11(12(14)9-10)13(16)15-7-3-2-4-8-15/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone?
(2-iodo-4-methylphenyl)-piperidin-1-ylmethanone has a molecular weight of 329.18 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-4-methylphenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 100523046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).