(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C8H12INO2 — CID 102179986

IUPAC(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCN1C(=O)OC2[C@H](I)CCC[C@H]21
InChIInChI=1S/C8H12INO2/c1-10-6-4-2-3-5(9)7(6)12-8(10)11/h5-7H,2-4H2,1H3/t5-,6-,7?/m1/s1
InChIKeyFMIBSVBFSZITBD-CQMSUOBXSA-N
MW281.09 g/mol
LogP1.79
Rot. Bonds

About (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 102179986) has the molecular formula C8H12INO2 and a molecular weight of 281.09 g/mol. Its IUPAC name is (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID102179986
Molecular FormulaC8H12INO2
Molecular Weight281.09 g/mol
Exact Mass280.99
IUPAC Name(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCN1C(=O)OC2[C@H](I)CCC[C@H]21
InChIInChI=1S/C8H12INO2/c1-10-6-4-2-3-5(9)7(6)12-8(10)11/h5-7H,2-4H2,1H3/t5-,6-,7?/m1/s1
InChIKeyFMIBSVBFSZITBD-CQMSUOBXSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 51.79
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'}

Analyze (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985
(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 158379552
(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99976665
(5aS,9R,9aR)-9-iodo-5a,6,7,8,9,9a-hexahydro-5H-benzo[e][1,4]dioxepin-2-one
CID 10780238
(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 176752736
(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 131848974
1-methyl-5-(3-methyloxiran-2-yl)pyrrolidin-2-one
CID 163644073
3-methyl-6-propan-2-yl-1,3-oxazinan-2-one
CID 167255146
4-(2-hydroxyphenyl)-3-methyl-4,4a,5,6,7,7a-hexahydrocyclopenta[e][1,3]oxazin-2-one
CID 12638728
5,10-dimethyl-1,2,3,4,4a,5a,6,7,8,9,9a,10a-dodecahydrophenazine
CID 58400586
11-methyl-11-azatricyclo[5.3.1.02,6]undecan-9-one
CID 121222238
(3E)-7-iodo-3-(7-iodo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene)-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 11049529

Frequently Asked Questions

What is the IUPAC name of (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 102179986) is (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is CN1C(=O)OC2[C@H](I)CCC[C@H]21.
What is the InChIKey of (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is FMIBSVBFSZITBD-CQMSUOBXSA-N. The full InChI is InChI=1S/C8H12INO2/c1-10-6-4-2-3-5(9)7(6)12-8(10)11/h5-7H,2-4H2,1H3/t5-,6-,7?/m1/s1.
What are the key properties of (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 281.09 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 102179986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).