(1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile

C19H18N2O — CID 127030136

IUPAC(1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile
SMILESCC1(C)[C@H]2Cc3c([nH]c(=O)c(C#N)c3-c3ccccc3)[C@@H]1C2
InChIInChI=1S/C19H18N2O/c1-19(2)12-8-13-16(11-6-4-3-5-7-11)14(10-20)18(22)21-17(13)15(19)9-12/h3-7,12,15H,8-9H2,1-2H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyTUFVRCYEHFXQMN-WFASDCNBSA-N
MW290.37 g/mol
LogP3.60
Rot. Bonds1

About (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile

(1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile (PubChem CID 127030136) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile
PubChem CID127030136
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile
SMILESCC1(C)[C@H]2Cc3c([nH]c(=O)c(C#N)c3-c3ccccc3)[C@@H]1C2
InChIInChI=1S/C19H18N2O/c1-19(2)12-8-13-16(11-6-4-3-5-7-11)14(10-20)18(22)21-17(13)15(19)9-12/h3-7,12,15H,8-9H2,1-2H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyTUFVRCYEHFXQMN-WFASDCNBSA-N
XLogP3.60
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The IUPAC name of (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile (CID 127030136) is (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile.
What is the SMILES notation for (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The canonical SMILES for (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile is CC1(C)[C@H]2Cc3c([nH]c(=O)c(C#N)c3-c3ccccc3)[C@@H]1C2.
What is the InChIKey of (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The InChIKey is TUFVRCYEHFXQMN-WFASDCNBSA-N. The full InChI is InChI=1S/C19H18N2O/c1-19(2)12-8-13-16(11-6-4-3-5-7-11)14(10-20)18(22)21-17(13)15(19)9-12/h3-7,12,15H,8-9H2,1-2H3,(H,21,22)/t12-,15-/m0/s1.
What are the key properties of (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
(1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10,10-dimethyl-4-oxo-6-phenyl-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile is sourced from PubChem (CID 127030136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).