3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C13H11ClINO2 — CID 107640934

IUPAC3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1ccc(Cl)cc1I
InChIInChI=1S/C13H11ClINO2/c14-9-3-4-11(10(15)6-9)16-12(17)7-1-2-8(5-7)13(16)18/h3-4,6-8H,1-2,5H2
InChIKeyUGFAGLWTPRVENO-UHFFFAOYSA-N
MW375.59 g/mol
LogP3.23
Rot. Bonds1

About 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 107640934) has the molecular formula C13H11ClINO2 and a molecular weight of 375.59 g/mol. Its IUPAC name is 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID107640934
Molecular FormulaC13H11ClINO2
Molecular Weight375.59 g/mol
Exact Mass374.95
IUPAC Name3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1ccc(Cl)cc1I
InChIInChI=1S/C13H11ClINO2/c14-9-3-4-11(10(15)6-9)16-12(17)7-1-2-8(5-7)13(16)18/h3-4,6-8H,1-2,5H2
InChIKeyUGFAGLWTPRVENO-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107640940
3-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552238
3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 114259643
1-(4-chloro-2-iodophenyl)-3-(propan-2-ylamino)piperidin-2-one
CID 107639769
(1R,2S,6S,7R)-4-(2,4-dichlorophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98120846
1-(4-chloro-2-iodophenyl)imidazolidine-2,4-dione
CID 107640384
3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552228
(1S,2S,6R,7R,8S,10R)-4-(2,4-dichlorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153874
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551354
5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 103551350
2-(2-bromo-4-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 81273690

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 107640934) is 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1ccc(Cl)cc1I.
What is the InChIKey of 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is UGFAGLWTPRVENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClINO2/c14-9-3-4-11(10(15)6-9)16-12(17)7-1-2-8(5-7)13(16)18/h3-4,6-8H,1-2,5H2.
What are the key properties of 3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 375.59 g/mol, XLogP of 3.23, 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)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 107640934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).