(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile

C15H10ClN — CID 23256677

IUPAC(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile
SMILESN#C[C@@]1(Cl)C[C@H]2c3cccc4cccc(c34)[C@H]21
InChIInChI=1S/C15H10ClN/c16-15(8-17)7-12-10-5-1-3-9-4-2-6-11(13(9)10)14(12)15/h1-6,12,14H,7H2/t12-,14+,15-/m0/s1
InChIKeyUWNMORNGKRVOPU-CFVMTHIKSA-N
MW239.71 g/mol
LogP3.93
Rot. Bonds

About (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile

(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile (PubChem CID 23256677) has the molecular formula C15H10ClN and a molecular weight of 239.71 g/mol. Its IUPAC name is (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile.

Molecular Properties

Compound Name(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile
PubChem CID23256677
Molecular FormulaC15H10ClN
Molecular Weight239.71 g/mol
Exact Mass239.05
IUPAC Name(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile
SMILESN#C[C@@]1(Cl)C[C@H]2c3cccc4cccc(c34)[C@H]21
InChIInChI=1S/C15H10ClN/c16-15(8-17)7-12-10-5-1-3-9-4-2-6-11(13(9)10)14(12)15/h1-6,12,14H,7H2/t12-,14+,15-/m0/s1
InChIKeyUWNMORNGKRVOPU-CFVMTHIKSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile?
The IUPAC name of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile (CID 23256677) is (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile.
What is the SMILES notation for (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile?
The canonical SMILES for (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile is N#C[C@@]1(Cl)C[C@H]2c3cccc4cccc(c34)[C@H]21.
What is the InChIKey of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile?
The InChIKey is UWNMORNGKRVOPU-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H10ClN/c16-15(8-17)7-12-10-5-1-3-9-4-2-6-11(13(9)10)14(12)15/h1-6,12,14H,7H2/t12-,14+,15-/m0/s1.
What are the key properties of (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile?
(10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile has a molecular weight of 239.71 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,13R)-11-chlorotetracyclo[7.4.1.05,14.010,13]tetradeca-1,3,5(14),6,8-pentaene-11-carbonitrile is sourced from PubChem (CID 23256677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).