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

C19H16Cl2N2O — CID 127030138

IUPAC(1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-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-c3ccc(Cl)cc3Cl)[C@@H]1C2
InChIInChI=1S/C19H16Cl2N2O/c1-19(2)9-5-12-16(11-4-3-10(20)7-15(11)21)13(8-22)18(24)23-17(12)14(19)6-9/h3-4,7,9,14H,5-6H2,1-2H3,(H,23,24)/t9-,14-/m0/s1
InChIKeyDYPQJZDLAWYACJ-XPTSAGLGSA-N
MW359.26 g/mol
LogP4.91
Rot. Bonds1

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

(1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile (PubChem CID 127030138) has the molecular formula C19H16Cl2N2O and a molecular weight of 359.26 g/mol. Its IUPAC name is (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile.

Molecular Properties

Compound Name(1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile
PubChem CID127030138
Molecular FormulaC19H16Cl2N2O
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name(1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-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-c3ccc(Cl)cc3Cl)[C@@H]1C2
InChIInChI=1S/C19H16Cl2N2O/c1-19(2)9-5-12-16(11-4-3-10(20)7-15(11)21)13(8-22)18(24)23-17(12)14(19)6-9/h3-4,7,9,14H,5-6H2,1-2H3,(H,23,24)/t9-,14-/m0/s1
InChIKeyDYPQJZDLAWYACJ-XPTSAGLGSA-N
XLogP4.91
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The IUPAC name of (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile (CID 127030138) is (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile.
What is the SMILES notation for (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The canonical SMILES for (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-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-c3ccc(Cl)cc3Cl)[C@@H]1C2.
What is the InChIKey of (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The InChIKey is DYPQJZDLAWYACJ-XPTSAGLGSA-N. The full InChI is InChI=1S/C19H16Cl2N2O/c1-19(2)9-5-12-16(11-4-3-10(20)7-15(11)21)13(8-22)18(24)23-17(12)14(19)6-9/h3-4,7,9,14H,5-6H2,1-2H3,(H,23,24)/t9-,14-/m0/s1.
What are the key properties of (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
(1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile has a molecular weight of 359.26 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-(2,4-dichlorophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile is sourced from PubChem (CID 127030138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).