(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile

C15H16ClN3 — CID 26434353

IUPAC(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
SMILESCC(C)(C)[C@H]1CCc2nc(Cl)c(C#N)c(C#N)c2C1
InChIInChI=1S/C15H16ClN3/c1-15(2,3)9-4-5-13-10(6-9)11(7-17)12(8-18)14(16)19-13/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyICKXMWQXKDCZMB-VIFPVBQESA-N
MW273.77 g/mol
LogP3.63
Rot. Bonds

About (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile

(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile (PubChem CID 26434353) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
PubChem CID26434353
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile
SMILESCC(C)(C)[C@H]1CCc2nc(Cl)c(C#N)c(C#N)c2C1
InChIInChI=1S/C15H16ClN3/c1-15(2,3)9-4-5-13-10(6-9)11(7-17)12(8-18)14(16)19-13/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyICKXMWQXKDCZMB-VIFPVBQESA-N
XLogP3.63
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
The IUPAC name of (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile (CID 26434353) is (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile.
What is the SMILES notation for (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
The canonical SMILES for (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile is CC(C)(C)[C@H]1CCc2nc(Cl)c(C#N)c(C#N)c2C1.
What is the InChIKey of (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
The InChIKey is ICKXMWQXKDCZMB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClN3/c1-15(2,3)9-4-5-13-10(6-9)11(7-17)12(8-18)14(16)19-13/h9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile?
(6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile has a molecular weight of 273.77 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-chloro-5,6,7,8-tetrahydroquinoline-3,4-dicarbonitrile is sourced from PubChem (CID 26434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).