[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone

C14H17ClINO2 — CID 107732725

IUPAC[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CCCCCC1CCl
InChIInChI=1S/C14H17ClINO2/c15-9-11-4-2-1-3-7-17(11)14(19)12-8-10(16)5-6-13(12)18/h5-6,8,11,18H,1-4,7,9H2
InChIKeyQDVGRUSLAUPRJZ-UHFFFAOYSA-N
MW393.65 g/mol
LogP3.62
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone (PubChem CID 107732725) has the molecular formula C14H17ClINO2 and a molecular weight of 393.65 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone
PubChem CID107732725
Molecular FormulaC14H17ClINO2
Molecular Weight393.65 g/mol
Exact Mass393.00
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone
SMILESO=C(c1cc(I)ccc1O)N1CCCCCC1CCl
InChIInChI=1S/C14H17ClINO2/c15-9-11-4-2-1-3-7-17(11)14(19)12-8-10(16)5-6-13(12)18/h5-6,8,11,18H,1-4,7,9H2
InChIKeyQDVGRUSLAUPRJZ-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.65
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
CID 107725782
1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid
CID 107731361
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
[2-(2-chloroethyl)piperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 55188177
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 116639245
[2-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 55186080
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
(2,5-dihydroxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107722292
[2-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80665142

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone (CID 107732725) is [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone is O=C(c1cc(I)ccc1O)N1CCCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
The InChIKey is QDVGRUSLAUPRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClINO2/c15-9-11-4-2-1-3-7-17(11)14(19)12-8-10(16)5-6-13(12)18/h5-6,8,11,18H,1-4,7,9H2.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone has a molecular weight of 393.65 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone is sourced from PubChem (CID 107732725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).