3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H11ClINO2 — CID 107640940

IUPAC3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(Cl)cc3I)C(=O)C21
InChIInChI=1S/C13H11ClINO2/c1-13(2)9-10(13)12(18)16(11(9)17)8-4-3-6(14)5-7(8)15/h3-5,9-10H,1-2H3
InChIKeyUYECEKJTTUMHSH-UHFFFAOYSA-N
MW375.59 g/mol
LogP3.09
Rot. Bonds1

About 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 107640940) has the molecular formula C13H11ClINO2 and a molecular weight of 375.59 g/mol. Its IUPAC name is 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID107640940
Molecular FormulaC13H11ClINO2
Molecular Weight375.59 g/mol
Exact Mass374.95
IUPAC Name3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC1(C)C2C(=O)N(c3ccc(Cl)cc3I)C(=O)C21
InChIInChI=1S/C13H11ClINO2/c1-13(2)9-10(13)12(18)16(11(9)17)8-4-3-6(14)5-7(8)15/h3-5,9-10H,1-2H3
InChIKeyUYECEKJTTUMHSH-UHFFFAOYSA-N
XLogP3.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 107640934
3-(5-bromo-2-chlorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835922
3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 81290029
1-(4-chloro-2-iodophenyl)imidazolidine-2,4-dione
CID 107640384
2-chloro-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 64837241
(1R,2R,6R,7S)-4-(2,4-dichlorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6922839
(1R,2R,6S,7R)-1,7,8,9,10,10-hexachloro-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6576926
1-(4-chloro-2-iodophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 107640281
(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98120846
3-(3-amino-4-fluorophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64853203
5-chloro-1-(2,4-dichlorophenyl)-3,3-dimethylpyrrolidine-2,4-dione
CID 70538548
(3aS,4R,7R,7aS)-2-(2,4-dichlorophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98253438

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 107640940) is 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC1(C)C2C(=O)N(c3ccc(Cl)cc3I)C(=O)C21.
What is the InChIKey of 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is UYECEKJTTUMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClINO2/c1-13(2)9-10(13)12(18)16(11(9)17)8-4-3-6(14)5-7(8)15/h3-5,9-10H,1-2H3.
What are the key properties of 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 375.59 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-iodophenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 107640940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).