2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile

C18H13ClN2O — CID 167885887

IUPAC2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1Cl
InChIInChI=1S/C18H13ClN2O/c19-16-8-11(3-4-13(16)10-20)14-6-12-2-1-5-21-17(22)9-15(7-14)18(12)21/h3-4,6-8H,1-2,5,9H2
InChIKeyYWXYCBJQHAIVIQ-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.71
Rot. Bonds1

About 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile

2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile (PubChem CID 167885887) has the molecular formula C18H13ClN2O and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile
PubChem CID167885887
Molecular FormulaC18H13ClN2O
Molecular Weight308.77 g/mol
Exact Mass308.07
IUPAC Name2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile
SMILESN#Cc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1Cl
InChIInChI=1S/C18H13ClN2O/c19-16-8-11(3-4-13(16)10-20)14-6-12-2-1-5-21-17(22)9-15(7-14)18(12)21/h3-4,6-8H,1-2,5,9H2
InChIKeyYWXYCBJQHAIVIQ-UHFFFAOYSA-N
XLogP3.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile?
The IUPAC name of 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile (CID 167885887) is 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile is N#Cc1ccc(-c2cc3c4c(c2)CC(=O)N4CCC3)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile?
The InChIKey is YWXYCBJQHAIVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O/c19-16-8-11(3-4-13(16)10-20)14-6-12-2-1-5-21-17(22)9-15(7-14)18(12)21/h3-4,6-8H,1-2,5,9H2.
What are the key properties of 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile?
2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile has a molecular weight of 308.77 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzonitrile is sourced from PubChem (CID 167885887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).