5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile

C18H15ClN4 — CID 11404495

IUPAC5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
SMILESCc1cc2c3c(cn(-c4ccc(Cl)cc4C#N)c3n1)CCN2C
InChIInChI=1S/C18H15ClN4/c1-11-7-16-17-12(5-6-22(16)2)10-23(18(17)21-11)15-4-3-14(19)8-13(15)9-20/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyRUDPEVCEKIJZEW-UHFFFAOYSA-N
MW322.80 g/mol
LogP3.85
Rot. Bonds1

About 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile

5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile (PubChem CID 11404495) has the molecular formula C18H15ClN4 and a molecular weight of 322.80 g/mol. Its IUPAC name is 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
PubChem CID11404495
Molecular FormulaC18H15ClN4
Molecular Weight322.80 g/mol
Exact Mass322.10
IUPAC Name5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
SMILESCc1cc2c3c(cn(-c4ccc(Cl)cc4C#N)c3n1)CCN2C
InChIInChI=1S/C18H15ClN4/c1-11-7-16-17-12(5-6-22(16)2)10-23(18(17)21-11)15-4-3-14(19)8-13(15)9-20/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyRUDPEVCEKIJZEW-UHFFFAOYSA-N
XLogP3.85
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
The IUPAC name of 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile (CID 11404495) is 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
The canonical SMILES for 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile is Cc1cc2c3c(cn(-c4ccc(Cl)cc4C#N)c3n1)CCN2C.
What is the InChIKey of 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
The InChIKey is RUDPEVCEKIJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4/c1-11-7-16-17-12(5-6-22(16)2)10-23(18(17)21-11)15-4-3-14(19)8-13(15)9-20/h3-4,7-8,10H,5-6H2,1-2H3.
What are the key properties of 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile?
5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile has a molecular weight of 322.80 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile is sourced from PubChem (CID 11404495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).