1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone

C13H12INO — CID 139180110

IUPAC1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC(I)=C2c2ccccc21
InChIInChI=1S/C13H12INO/c1-8(16)15-7-9-6-11(14)13(9)10-4-2-3-5-12(10)15/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyKPIJGNKKICQMHR-VIFPVBQESA-N
MW325.15 g/mol
LogP3.22
Rot. Bonds

About 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone

1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone (PubChem CID 139180110) has the molecular formula C13H12INO and a molecular weight of 325.15 g/mol. Its IUPAC name is 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone
PubChem CID139180110
Molecular FormulaC13H12INO
Molecular Weight325.15 g/mol
Exact Mass325.00
IUPAC Name1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CC(I)=C2c2ccccc21
InChIInChI=1S/C13H12INO/c1-8(16)15-7-9-6-11(14)13(9)10-4-2-3-5-12(10)15/h2-5,9H,6-7H2,1H3/t9-/m0/s1
InChIKeyKPIJGNKKICQMHR-VIFPVBQESA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-2H-indol-3-one
CID 538819
1-(3-hydroxyimino-2H-indol-1-yl)ethanone
CID 71820179
1-(3-hydrazinylidene-2H-indol-1-yl)ethanone
CID 85441037
1-(2,7b-dihydro-1aH-oxireno[2,3-c]quinolin-3-yl)ethanone
CID 87624738
1-(4-ethyl-2H-quinolin-1-yl)ethanone
CID 126493212
1-[(3E)-3-benzylidene-2H-indol-1-yl]ethanone
CID 24978376
1-[6-iodo-4-(methylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]ethanone
CID 19996579
ethane;1-(5-ethyl-4-methyl-3-oxa-4,13-diazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)ethanone
CID 162723386
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
1-[3-(trimethylsilylmethyl)-2,3-dihydroindol-1-yl]ethanone
CID 122202357
1-[(3S)-3-methyl-2-sulfanylidene-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethanone
CID 715888
1-(2,3-dimethyl-1,1-dioxo-3,4-dihydro-1λ6,2,5-benzothiadiazepin-5-yl)ethanone
CID 21360562

Frequently Asked Questions

What is the IUPAC name of 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone?
The IUPAC name of 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone (CID 139180110) is 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone.
What is the SMILES notation for 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone?
The canonical SMILES for 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone is CC(=O)N1C[C@@H]2CC(I)=C2c2ccccc21.
What is the InChIKey of 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone?
The InChIKey is KPIJGNKKICQMHR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H12INO/c1-8(16)15-7-9-6-11(14)13(9)10-4-2-3-5-12(10)15/h2-5,9H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone?
1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone has a molecular weight of 325.15 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2aR)-1-iodo-2a,3-dihydro-2H-cyclobuta[c]quinolin-4-yl]ethanone is sourced from PubChem (CID 139180110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).