(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile

C16H12ClNO2 — CID 10565095

IUPAC(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile
SMILESN#C[C@]12C(=O)c3cc(Cl)ccc3O[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H12ClNO2/c17-11-5-6-13-12(7-11)14(19)16(8-18)10-3-1-9(2-4-10)15(16)20-13/h1,3,5-7,9-10,15H,2,4H2/t9-,10+,15-,16-/m0/s1
InChIKeyPESXBTHJNZPHOE-UIHHKEIPSA-N
MW285.73 g/mol
LogP3.39
Rot. Bonds

About (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile

(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile (PubChem CID 10565095) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile.

Molecular Properties

Compound Name(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile
PubChem CID10565095
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile
SMILESN#C[C@]12C(=O)c3cc(Cl)ccc3O[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H12ClNO2/c17-11-5-6-13-12(7-11)14(19)16(8-18)10-3-1-9(2-4-10)15(16)20-13/h1,3,5-7,9-10,15H,2,4H2/t9-,10+,15-,16-/m0/s1
InChIKeyPESXBTHJNZPHOE-UIHHKEIPSA-N
XLogP3.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile?
The IUPAC name of (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile (CID 10565095) is (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile.
What is the SMILES notation for (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile?
The canonical SMILES for (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile is N#C[C@]12C(=O)c3cc(Cl)ccc3O[C@H]1[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile?
The InChIKey is PESXBTHJNZPHOE-UIHHKEIPSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-11-5-6-13-12(7-11)14(19)16(8-18)10-3-1-9(2-4-10)15(16)20-13/h1,3,5-7,9-10,15H,2,4H2/t9-,10+,15-,16-/m0/s1.
What are the key properties of (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile?
(1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,12S)-7-chloro-10-oxo-3-oxatetracyclo[10.2.2.02,11.04,9]hexadeca-4(9),5,7,13-tetraene-11-carbonitrile is sourced from PubChem (CID 10565095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).