(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile

C10H10INO2 — CID 24881697

IUPAC(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESC[C@]12C[C@]3(C#N)C[C@H]1[C@H](I)[C@H](O2)C3=O
InChIInChI=1S/C10H10INO2/c1-9-3-10(4-12)2-5(9)6(11)7(14-9)8(10)13/h5-7H,2-3H2,1H3/t5-,6-,7-,9-,10-/m0/s1
InChIKeyGVDLRNOXJLXKIV-FFFMOYHASA-N
MW303.10 g/mol
LogP1.45
Rot. Bonds

About (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile

(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile (PubChem CID 24881697) has the molecular formula C10H10INO2 and a molecular weight of 303.10 g/mol. Its IUPAC name is (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile.

Molecular Properties

Compound Name(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
PubChem CID24881697
Molecular FormulaC10H10INO2
Molecular Weight303.10 g/mol
Exact Mass302.98
IUPAC Name(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile
SMILESC[C@]12C[C@]3(C#N)C[C@H]1[C@H](I)[C@H](O2)C3=O
InChIInChI=1S/C10H10INO2/c1-9-3-10(4-12)2-5(9)6(11)7(14-9)8(10)13/h5-7H,2-3H2,1H3/t5-,6-,7-,9-,10-/m0/s1
InChIKeyGVDLRNOXJLXKIV-FFFMOYHASA-N
XLogP1.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The IUPAC name of (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile (CID 24881697) is (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile.
What is the SMILES notation for (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The canonical SMILES for (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile is C[C@]12C[C@]3(C#N)C[C@H]1[C@H](I)[C@H](O2)C3=O.
What is the InChIKey of (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
The InChIKey is GVDLRNOXJLXKIV-FFFMOYHASA-N. The full InChI is InChI=1S/C10H10INO2/c1-9-3-10(4-12)2-5(9)6(11)7(14-9)8(10)13/h5-7H,2-3H2,1H3/t5-,6-,7-,9-,10-/m0/s1.
What are the key properties of (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile?
(1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile has a molecular weight of 303.10 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,7R,8S)-8-iodo-3-methyl-9-oxo-2-oxatricyclo[3.3.1.03,7]nonane-5-carbonitrile is sourced from PubChem (CID 24881697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).