9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione

C11H15IO2 — CID 10924773

IUPAC9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione
SMILESO=C1CCCC(I)C2C(=O)CCCC12
InChIInChI=1S/C11H15IO2/c12-8-4-2-5-9(13)7-3-1-6-10(14)11(7)8/h7-8,11H,1-6H2
InChIKeyULVYHEYCZJUHLB-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.53
Rot. Bonds

About 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione

9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione (PubChem CID 10924773) has the molecular formula C11H15IO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione.

Molecular Properties

Compound Name9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione
PubChem CID10924773
Molecular FormulaC11H15IO2
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Name9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione
SMILESO=C1CCCC(I)C2C(=O)CCCC12
InChIInChI=1S/C11H15IO2/c12-8-4-2-5-9(13)7-3-1-6-10(14)11(7)8/h7-8,11H,1-6H2
InChIKeyULVYHEYCZJUHLB-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
tricyclo[5.4.0.02,9]undecane-3,8-dione
CID 130029184
2-methyl-3-(2-oxocyclopentyl)-5-propan-2-ylcyclohexan-1-one
CID 10944446
(4S)-4-[(1R)-2-oxocyclopentyl]azetidin-2-one
CID 93233730
2-cyclopent-3-en-1-ylcyclopentan-1-one
CID 130031088
(4R)-4-[(1S)-2-oxocyclopentyl]azetidin-2-one
CID 93233733
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468

Frequently Asked Questions

What is the IUPAC name of 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione?
The IUPAC name of 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione (CID 10924773) is 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione.
What is the SMILES notation for 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione?
The canonical SMILES for 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione is O=C1CCCC(I)C2C(=O)CCCC12.
What is the InChIKey of 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione?
The InChIKey is ULVYHEYCZJUHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO2/c12-8-4-2-5-9(13)7-3-1-6-10(14)11(7)8/h7-8,11H,1-6H2.
What are the key properties of 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione?
9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione has a molecular weight of 306.14 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione is sourced from PubChem (CID 10924773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).