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

C19H17BrN2O — CID 127030127

IUPAC(1R,9R)-6-(4-bromophenyl)-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(Br)cc3)[C@@H]1C2
InChIInChI=1S/C19H17BrN2O/c1-19(2)11-7-13-16(10-3-5-12(20)6-4-10)14(9-21)18(23)22-17(13)15(19)8-11/h3-6,11,15H,7-8H2,1-2H3,(H,22,23)/t11-,15-/m0/s1
InChIKeyHUXSFVPKSFJEHE-NHYWBVRUSA-N
MW369.26 g/mol
LogP4.36
Rot. Bonds1

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

(1R,9R)-6-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile (PubChem CID 127030127) has the molecular formula C19H17BrN2O and a molecular weight of 369.26 g/mol. Its IUPAC name is (1R,9R)-6-(4-bromophenyl)-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-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile
PubChem CID127030127
Molecular FormulaC19H17BrN2O
Molecular Weight369.26 g/mol
Exact Mass368.05
IUPAC Name(1R,9R)-6-(4-bromophenyl)-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(Br)cc3)[C@@H]1C2
InChIInChI=1S/C19H17BrN2O/c1-19(2)11-7-13-16(10-3-5-12(20)6-4-10)14(9-21)18(23)22-17(13)15(19)8-11/h3-6,11,15H,7-8H2,1-2H3,(H,22,23)/t11-,15-/m0/s1
InChIKeyHUXSFVPKSFJEHE-NHYWBVRUSA-N
XLogP4.36
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-6-(4-bromophenyl)-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-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile (CID 127030127) is (1R,9R)-6-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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(Br)cc3)[C@@H]1C2.
What is the InChIKey of (1R,9R)-6-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
The InChIKey is HUXSFVPKSFJEHE-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H17BrN2O/c1-19(2)11-7-13-16(10-3-5-12(20)6-4-10)14(9-21)18(23)22-17(13)15(19)8-11/h3-6,11,15H,7-8H2,1-2H3,(H,22,23)/t11-,15-/m0/s1.
What are the key properties of (1R,9R)-6-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile?
(1R,9R)-6-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile has a molecular weight of 369.26 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-6-(4-bromophenyl)-10,10-dimethyl-4-oxo-3-azatricyclo[7.1.1.02,7]undeca-2(7),5-diene-5-carbonitrile is sourced from PubChem (CID 127030127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).