(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile

C13H10ClN — CID 131507927

IUPAC(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile
SMILESN#C[C@@H]1[C@@H]2C=C[C@H]1c1ccccc1[C@H]2Cl
InChIInChI=1S/C13H10ClN/c14-13-10-4-2-1-3-8(10)9-5-6-11(13)12(9)7-15/h1-6,9,11-13H/t9-,11-,12-,13+/m0/s1
InChIKeyISCVLTPNIFSFPS-XYJRDEOASA-N
MW215.68 g/mol
LogP3.39
Rot. Bonds

About (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile

(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile (PubChem CID 131507927) has the molecular formula C13H10ClN and a molecular weight of 215.68 g/mol. Its IUPAC name is (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile.

Molecular Properties

Compound Name(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile
PubChem CID131507927
Molecular FormulaC13H10ClN
Molecular Weight215.68 g/mol
Exact Mass215.05
IUPAC Name(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile
SMILESN#C[C@@H]1[C@@H]2C=C[C@H]1c1ccccc1[C@H]2Cl
InChIInChI=1S/C13H10ClN/c14-13-10-4-2-1-3-8(10)9-5-6-11(13)12(9)7-15/h1-6,9,11-13H/t9-,11-,12-,13+/m0/s1
InChIKeyISCVLTPNIFSFPS-XYJRDEOASA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile?
The IUPAC name of (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile (CID 131507927) is (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile.
What is the SMILES notation for (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile?
The canonical SMILES for (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile is N#C[C@@H]1[C@@H]2C=C[C@H]1c1ccccc1[C@H]2Cl.
What is the InChIKey of (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile?
The InChIKey is ISCVLTPNIFSFPS-XYJRDEOASA-N. The full InChI is InChI=1S/C13H10ClN/c14-13-10-4-2-1-3-8(10)9-5-6-11(13)12(9)7-15/h1-6,9,11-13H/t9-,11-,12-,13+/m0/s1.
What are the key properties of (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile?
(1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile has a molecular weight of 215.68 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,12S)-8-chlorotricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-12-carbonitrile is sourced from PubChem (CID 131507927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).