(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

C14H17ClINO2 — CID 107526516

IUPAC(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc(Cl)ccc2I)CC1
InChIInChI=1S/C14H17ClINO2/c1-14(19)5-2-7-17(8-6-14)13(18)11-9-10(15)3-4-12(11)16/h3-4,9,19H,2,5-8H2,1H3
InChIKeyUEYIOTVOAGVQCC-UHFFFAOYSA-N
MW393.65 g/mol
LogP3.32
Rot. Bonds1

About (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone

(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (PubChem CID 107526516) has the molecular formula C14H17ClINO2 and a molecular weight of 393.65 g/mol. Its IUPAC name is (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
PubChem CID107526516
Molecular FormulaC14H17ClINO2
Molecular Weight393.65 g/mol
Exact Mass393.00
IUPAC Name(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc(Cl)ccc2I)CC1
InChIInChI=1S/C14H17ClINO2/c1-14(19)5-2-7-17(8-6-14)13(18)11-9-10(15)3-4-12(11)16/h3-4,9,19H,2,5-8H2,1H3
InChIKeyUEYIOTVOAGVQCC-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.65
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-2-hydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404871
(5-chloro-2-iodophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 103709418
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894
(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
1-(5-chloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 113263393
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
(5-chloro-2-iodophenyl)-morpholin-4-ylmethanone
CID 39710545
(2,4-dihydroxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406432
(3-chloro-2-fluorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406728
(5-chloro-2-iodophenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 113222975
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The IUPAC name of (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone (CID 107526516) is (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The canonical SMILES for (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is CC1(O)CCCN(C(=O)c2cc(Cl)ccc2I)CC1.
What is the InChIKey of (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
The InChIKey is UEYIOTVOAGVQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO2/c1-14(19)5-2-7-17(8-6-14)13(18)11-9-10(15)3-4-12(11)16/h3-4,9,19H,2,5-8H2,1H3.
What are the key properties of (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone?
(5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone has a molecular weight of 393.65 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-iodophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone is sourced from PubChem (CID 107526516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).