(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile

C14H13ClN4 — CID 98111601

IUPAC(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
SMILESN#C[C@]1(Cl)C[C@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@H]21
InChIInChI=1S/C14H13ClN4/c15-14(8-16)7-9-6-11(14)12-13(9)19(18-17-12)10-4-2-1-3-5-10/h1-5,9,11-13H,6-7H2/t9-,11+,12+,13-,14-/m1/s1
InChIKeyDWICUJLNMFJEDO-FYGCWZCISA-N
MW272.74 g/mol
LogP3.15
Rot. Bonds1

About (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile

(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile (PubChem CID 98111601) has the molecular formula C14H13ClN4 and a molecular weight of 272.74 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile.

Molecular Properties

Compound Name(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
PubChem CID98111601
Molecular FormulaC14H13ClN4
Molecular Weight272.74 g/mol
Exact Mass272.08
IUPAC Name(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
SMILESN#C[C@]1(Cl)C[C@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@H]21
InChIInChI=1S/C14H13ClN4/c15-14(8-16)7-9-6-11(14)12-13(9)19(18-17-12)10-4-2-1-3-5-10/h1-5,9,11-13H,6-7H2/t9-,11+,12+,13-,14-/m1/s1
InChIKeyDWICUJLNMFJEDO-FYGCWZCISA-N
XLogP3.15
TPSA51.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
The IUPAC name of (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) is (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile.
What is the SMILES notation for (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
The canonical SMILES for (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile is N#C[C@]1(Cl)C[C@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@H]21.
What is the InChIKey of (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
The InChIKey is DWICUJLNMFJEDO-FYGCWZCISA-N. The full InChI is InChI=1S/C14H13ClN4/c15-14(8-16)7-9-6-11(14)12-13(9)19(18-17-12)10-4-2-1-3-5-10/h1-5,9,11-13H,6-7H2/t9-,11+,12+,13-,14-/m1/s1.
What are the key properties of (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile?
(1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile has a molecular weight of 272.74 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8S)-8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile is sourced from PubChem (CID 98111601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).