trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

C19H16N4O — CID 672522

IUPACtrans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C19H16N4O/c1-2-6-15-16(24)9-18(10-20,11-21)19(12-22,13-23)17(15)14-7-4-3-5-8-14/h3-5,7-8,15,17H,2,6,9H2,1H3/t15-,17-/m1/s1
InChIKeyUFWCPPZHUZPDQI-NVXWUHKLSA-N
MW316.36 g/mol
LogP3.23
Rot. Bonds3

About trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile (PubChem CID 672522) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Nametrans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
PubChem CID672522
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Nametrans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C19H16N4O/c1-2-6-15-16(24)9-18(10-20,11-21)19(12-22,13-23)17(15)14-7-4-3-5-8-14/h3-5,7-8,15,17H,2,6,9H2,1H3/t15-,17-/m1/s1
InChIKeyUFWCPPZHUZPDQI-NVXWUHKLSA-N
XLogP3.23
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The IUPAC name of trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile (CID 672522) is trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile is CCC[C@@H]1C(=O)CC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1.
What is the InChIKey of trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The InChIKey is UFWCPPZHUZPDQI-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H16N4O/c1-2-6-15-16(24)9-18(10-20,11-21)19(12-22,13-23)17(15)14-7-4-3-5-8-14/h3-5,7-8,15,17H,2,6,9H2,1H3/t15-,17-/m1/s1.
What are the key properties of trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile has a molecular weight of 316.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 672522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).