5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

C14H17NO — CID 139797097

IUPAC5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C(CO)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17NO/c15-5-11-9-4-10(12(11)6-16)14-8-2-1-7(3-8)13(9)14/h1-2,7-14,16H,3-4,6H2
InChIKeyKFARPOLDKXHSGI-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.82
Rot. Bonds1

About 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile

5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (PubChem CID 139797097) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.

Molecular Properties

Compound Name5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
PubChem CID139797097
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile
SMILESN#CC1C(CO)C2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C14H17NO/c15-5-11-9-4-10(12(11)6-16)14-8-2-1-7(3-8)13(9)14/h1-2,7-14,16H,3-4,6H2
InChIKeyKFARPOLDKXHSGI-UHFFFAOYSA-N
XLogP1.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The IUPAC name of 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile (CID 139797097) is 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile.
What is the SMILES notation for 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The canonical SMILES for 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is N#CC1C(CO)C2CC1C1C3C=CC(C3)C21.
What is the InChIKey of 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
The InChIKey is KFARPOLDKXHSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c15-5-11-9-4-10(12(11)6-16)14-8-2-1-7(3-8)13(9)14/h1-2,7-14,16H,3-4,6H2.
What are the key properties of 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile?
5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonitrile is sourced from PubChem (CID 139797097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).