(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile

C8H8ClNO — CID 98572892

IUPAC(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
SMILESN#C[C@]1(Cl)C[C@@H]2C[C@H]1[C@H]1O[C@H]21
InChIInChI=1S/C8H8ClNO/c9-8(3-10)2-4-1-5(8)7-6(4)11-7/h4-7H,1-2H2/t4-,5-,6+,7+,8+/m0/s1
InChIKeyMWHLSWVUCYUGOS-TVNFTVLESA-N
MW169.61 g/mol
LogP1.29
Rot. Bonds

About (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile

(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile (PubChem CID 98572892) has the molecular formula C8H8ClNO and a molecular weight of 169.61 g/mol. Its IUPAC name is (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile.

Molecular Properties

Compound Name(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
PubChem CID98572892
Molecular FormulaC8H8ClNO
Molecular Weight169.61 g/mol
Exact Mass169.03
IUPAC Name(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
SMILESN#C[C@]1(Cl)C[C@@H]2C[C@H]1[C@H]1O[C@H]21
InChIInChI=1S/C8H8ClNO/c9-8(3-10)2-4-1-5(8)7-6(4)11-7/h4-7H,1-2H2/t4-,5-,6+,7+,8+/m0/s1
InChIKeyMWHLSWVUCYUGOS-TVNFTVLESA-N
XLogP1.29
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R,5R)-3-oxatricyclo[3.2.1.02,4]octane-6,6,7,7-tetracarbonitrile
CID 99733172
(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
CID 98111601
(2S,4R)-3-oxatricyclo[3.3.1.02,4]nonane-7-carbonitrile
CID 138551448
6-prop-2-enyl-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 88848380
2'-chlorospiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]octane]-2'-carbonitrile
CID 134967360
2-iodo-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129013964
2-methyl-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59215509
tricyclo[3.3.0.03,7]octane-1,5-dicarbonitrile
CID 820054
(1R,2R,4S,5S,6S)-5,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 90470844
(1aR,2aS,6S,6aR,7aS)-6-ethyl-5-oxo-2,2a,3,6a,7,7a-hexahydro-1aH-oxireno[2,3-g]isochromene-6-carbonitrile
CID 139120947
(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile
CID 23256677
(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-13-methyl-3-propyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 167349897

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile?
The IUPAC name of (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile (CID 98572892) is (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile.
What is the SMILES notation for (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile?
The canonical SMILES for (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile is N#C[C@]1(Cl)C[C@@H]2C[C@H]1[C@H]1O[C@H]21.
What is the InChIKey of (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile?
The InChIKey is MWHLSWVUCYUGOS-TVNFTVLESA-N. The full InChI is InChI=1S/C8H8ClNO/c9-8(3-10)2-4-1-5(8)7-6(4)11-7/h4-7H,1-2H2/t4-,5-,6+,7+,8+/m0/s1.
What are the key properties of (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile?
(1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile has a molecular weight of 169.61 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,6S)-6-chloro-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile is sourced from PubChem (CID 98572892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).