(1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile

C14H18ClNO — CID 11054114

IUPAC(1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile
SMILESCO[C@]12C=C3CCCC[C@@]3(CC1)CC2(Cl)C#N
InChIInChI=1S/C14H18ClNO/c1-17-14-7-6-12(9-13(14,15)10-16)5-3-2-4-11(12)8-14/h8H,2-7,9H2,1H3/t12-,13?,14+/m1/s1
InChIKeyFENAVLSYPDZWFW-YIOYIWSBSA-N
MW251.76 g/mol
LogP3.56
Rot. Bonds1

About (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile

(1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile (PubChem CID 11054114) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile.

Molecular Properties

Compound Name(1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile
PubChem CID11054114
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile
SMILESCO[C@]12C=C3CCCC[C@@]3(CC1)CC2(Cl)C#N
InChIInChI=1S/C14H18ClNO/c1-17-14-7-6-12(9-13(14,15)10-16)5-3-2-4-11(12)8-14/h8H,2-7,9H2,1H3/t12-,13?,14+/m1/s1
InChIKeyFENAVLSYPDZWFW-YIOYIWSBSA-N
XLogP3.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile?
The IUPAC name of (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile (CID 11054114) is (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile.
What is the SMILES notation for (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile?
The canonical SMILES for (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile is CO[C@]12C=C3CCCC[C@@]3(CC1)CC2(Cl)C#N.
What is the InChIKey of (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile?
The InChIKey is FENAVLSYPDZWFW-YIOYIWSBSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-17-14-7-6-12(9-13(14,15)10-16)5-3-2-4-11(12)8-14/h8H,2-7,9H2,1H3/t12-,13?,14+/m1/s1.
What are the key properties of (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile?
(1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile has a molecular weight of 251.76 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-9-chloro-8-methoxytricyclo[6.2.2.01,6]dodec-6-ene-9-carbonitrile is sourced from PubChem (CID 11054114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).