3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide

C13H14Cl2INO2 — CID 114630703

IUPAC3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide
SMILESCC1(C)C(O)CC1NC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H14Cl2INO2/c1-13(2)9(5-10(13)18)17-12(19)7-3-6(14)4-8(15)11(7)16/h3-4,9-10,18H,5H2,1-2H3,(H,17,19)
InChIKeyCRWXHGUWCLYFSG-UHFFFAOYSA-N
MW414.07 g/mol
LogP3.49
Rot. Bonds2

About 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide

3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide (PubChem CID 114630703) has the molecular formula C13H14Cl2INO2 and a molecular weight of 414.07 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide
PubChem CID114630703
Molecular FormulaC13H14Cl2INO2
Molecular Weight414.07 g/mol
Exact Mass412.94
IUPAC Name3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide
SMILESCC1(C)C(O)CC1NC(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C13H14Cl2INO2/c1-13(2)9(5-10(13)18)17-12(19)7-3-6(14)4-8(15)11(7)16/h3-4,9-10,18H,5H2,1-2H3,(H,17,19)
InChIKeyCRWXHGUWCLYFSG-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.07
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide?
The IUPAC name of 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide (CID 114630703) is 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide.
What is the SMILES notation for 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide?
The canonical SMILES for 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide is CC1(C)C(O)CC1NC(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide?
The InChIKey is CRWXHGUWCLYFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2INO2/c1-13(2)9(5-10(13)18)17-12(19)7-3-6(14)4-8(15)11(7)16/h3-4,9-10,18H,5H2,1-2H3,(H,17,19).
What are the key properties of 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide?
3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide has a molecular weight of 414.07 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-iodobenzamide is sourced from PubChem (CID 114630703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).