trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one

C8H13IO — CID 101089137

IUPACtrans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
SMILESC[C@@H]1CCCCC(=O)[C@@H]1I
InChIInChI=1S/C8H13IO/c1-6-4-2-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyQPFDRASJYMEBNP-HTRCEHHLSA-N
MW252.09 g/mol
LogP2.57
Rot. Bonds

About trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one

trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one (PubChem CID 101089137) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
PubChem CID101089137
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Nametrans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
SMILESC[C@@H]1CCCCC(=O)[C@@H]1I
InChIInChI=1S/C8H13IO/c1-6-4-2-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8-/m1/s1
InChIKeyQPFDRASJYMEBNP-HTRCEHHLSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodocyclohexan-1-one
CID 10878790
16-methyltetracyclo[9.8.0.02,8.012,17]nonadecane-7,15-dione
CID 175059338
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
(3aS,7aR)-1-methyl-1,2,3,3a,5,6,7,7a-octahydroinden-4-one
CID 10534861
cis-(2S,3R)-3-methyl-2-propan-2-ylcyclohexan-1-one
CID 126671040
2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione
CID 15499466
cis-(2S,3R)-3-methoxy-2-methylcycloheptan-1-one
CID 131020764
9,10-dimethyloxecan-2-one
CID 102227238
1-iodo-2-methylcyclohexane
CID 527569
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
2-[(2,3-dimethylpiperidin-1-yl)methyl]cyclohexan-1-one
CID 62617026

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one?
The IUPAC name of trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one (CID 101089137) is trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one?
The canonical SMILES for trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one is C[C@@H]1CCCCC(=O)[C@@H]1I.
What is the InChIKey of trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one?
The InChIKey is QPFDRASJYMEBNP-HTRCEHHLSA-N. The full InChI is InChI=1S/C8H13IO/c1-6-4-2-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8-/m1/s1.
What are the key properties of trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one?
trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one has a molecular weight of 252.09 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one is sourced from PubChem (CID 101089137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).