2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile

C21H21ClN4 — CID 11175998

IUPAC2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile
SMILESCCCCN1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C21H21ClN4/c1-3-4-8-25-9-7-15-13-26(18-6-5-17(22)11-16(18)12-23)21-20(15)19(25)10-14(2)24-21/h5-6,10-11,13H,3-4,7-9H2,1-2H3
InChIKeySMUUXXZUMHWSII-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.02
Rot. Bonds4

About 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile

2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile (PubChem CID 11175998) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile
PubChem CID11175998
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile
SMILESCCCCN1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23
InChIInChI=1S/C21H21ClN4/c1-3-4-8-25-9-7-15-13-26(18-6-5-17(22)11-16(18)12-23)21-20(15)19(25)10-14(2)24-21/h5-6,10-11,13H,3-4,7-9H2,1-2H3
InChIKeySMUUXXZUMHWSII-UHFFFAOYSA-N
XLogP5.02
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile?
The IUPAC name of 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile (CID 11175998) is 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile?
The canonical SMILES for 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile is CCCCN1CCc2cn(-c3ccc(Cl)cc3C#N)c3nc(C)cc1c23.
What is the InChIKey of 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile?
The InChIKey is SMUUXXZUMHWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-3-4-8-25-9-7-15-13-26(18-6-5-17(22)11-16(18)12-23)21-20(15)19(25)10-14(2)24-21/h5-6,10-11,13H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile?
2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile has a molecular weight of 364.88 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)-5-chlorobenzonitrile is sourced from PubChem (CID 11175998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).