3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H10INO2 — CID 65489723

IUPAC3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C12H10INO2/c13-8-3-1-7(2-4-8)6-14-11(15)9-5-10(9)12(14)16/h1-4,9-10H,5-6H2
InChIKeyQRUOPYSIXIWHJK-UHFFFAOYSA-N
MW327.12 g/mol
LogP1.80
Rot. Bonds2

About 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 65489723) has the molecular formula C12H10INO2 and a molecular weight of 327.12 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID65489723
Molecular FormulaC12H10INO2
Molecular Weight327.12 g/mol
Exact Mass326.98
IUPAC Name3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1Cc1ccc(I)cc1
InChIInChI=1S/C12H10INO2/c13-8-3-1-7(2-4-8)6-14-11(15)9-5-10(9)12(14)16/h1-4,9-10H,5-6H2
InChIKeyQRUOPYSIXIWHJK-UHFFFAOYSA-N
XLogP1.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.12
LogP ≤ 51.80
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

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-4,4-dimethylpiperidine-2,6-dione
CID 4417522
1-Benzylpiperidine-2,6-dione
CID 13156566
1-Benzyl-2-piperidone
CID 5170076
(1-Benzylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 883949
2-benzyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 250491
3-Benzyl-exo-6-nitro-2,4-dioxo-3-aza-cis-bicyclo(3.1.0)hexane
CID 9837749
3-Benzyl-3-azabicyclo(3.1.0)hexane-2,4-dione
CID 2764586
2-benzyl-5-methyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2864997
1-(4-Fluorobenzyl)pyrrolidine-2,5-dione
CID 22510340
(3R)-1-benzyl-3-methyl-pyrrolidine-2,5-dione
CID 15757785
1-Benzyl-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 217801

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 65489723) is 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1Cc1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is QRUOPYSIXIWHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO2/c13-8-3-1-7(2-4-8)6-14-11(15)9-5-10(9)12(14)16/h1-4,9-10H,5-6H2.
What are the key properties of 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 327.12 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 65489723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).