hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile

C18H21N — CID 88831010

IUPAChexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile
SMILESN#CC1CC2CC1C1C3CC4CCC3C3=C(CC34)C21
InChIInChI=1S/C18H21N/c19-7-10-3-9-5-12(10)18-14-4-8-1-2-11(14)17-13(8)6-15(17)16(9)18/h8-14,16,18H,1-6H2
InChIKeyDGXDOCRHUKVSMN-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.77
Rot. Bonds

About hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile

hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile (PubChem CID 88831010) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile.

Molecular Properties

Compound Namehexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile
PubChem CID88831010
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Namehexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile
SMILESN#CC1CC2CC1C1C3CC4CCC3C3=C(CC34)C21
InChIInChI=1S/C18H21N/c19-7-10-3-9-5-12(10)18-14-4-8-1-2-11(14)17-13(8)6-15(17)16(9)18/h8-14,16,18H,1-6H2
InChIKeyDGXDOCRHUKVSMN-UHFFFAOYSA-N
XLogP3.77
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile?
The IUPAC name of hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile (CID 88831010) is hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile.
What is the SMILES notation for hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile?
The canonical SMILES for hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile is N#CC1CC2CC1C1C3CC4CCC3C3=C(CC34)C21.
What is the InChIKey of hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile?
The InChIKey is DGXDOCRHUKVSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N/c19-7-10-3-9-5-12(10)18-14-4-8-1-2-11(14)17-13(8)6-15(17)16(9)18/h8-14,16,18H,1-6H2.
What are the key properties of hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile?
hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile has a molecular weight of 251.37 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexacyclo[12.2.1.02,13.03,6.05,10.07,12]heptadec-3(6)-ene-15-carbonitrile is sourced from PubChem (CID 88831010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).