3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

C14H14N4O — CID 3953561

IUPAC3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCCC1C(=O)CC(C#N)(C#N)C(C#N)(C#N)C1C
InChIInChI=1S/C14H14N4O/c1-3-4-11-10(2)14(8-17,9-18)13(6-15,7-16)5-12(11)19/h10-11H,3-5H2,1-2H3
InChIKeyUKLAQRSOXHJETG-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.08
Rot. Bonds2

About 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile (PubChem CID 3953561) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
PubChem CID3953561
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Name3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
SMILESCCCC1C(=O)CC(C#N)(C#N)C(C#N)(C#N)C1C
InChIInChI=1S/C14H14N4O/c1-3-4-11-10(2)14(8-17,9-18)13(6-15,7-16)5-12(11)19/h10-11H,3-5H2,1-2H3
InChIKeyUKLAQRSOXHJETG-UHFFFAOYSA-N
XLogP2.08
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.08
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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Related Compounds

2-Oxo-1,1,3,3-cyclohexanetetrapropanenitrile
CID 79989
1-(2-Oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile
CID 4413337
2,2-Dimethyl-5-oxocyclohexane-1-carbonitrile
CID 22933862
1-(3-Isopropyl-6-methyl-2-oxocyclohexyl)ethane-1,1,2,2-tetracarbonitrile
CID 534464
6-(Methylethyl)-4-oxo-3-propylcyclohexane-1,1,2,2-tetracarbonitrile
CID 4542928
8-(2-Cyano-2-methylacetyl)cubane-1-carbonitrile
CID 134440371
Ethane-1,1,2,2-tetracarbonitrile, 1-(1-methyl-2-oxocyclohexyl)-
CID 535501
5,5-Dimethyl-2-oxocyclohexane-1-carbonitrile
CID 82417314
3-Butyl-5-oxocyclohexane-1,1,2,2-tetracarbonitrile
CID 3385827
4-Oxooctane-1,1,2,2-tetracarbonitrile
CID 13214271
(1R,3R,4R,6S)-4,7,7-trimethyl-5-oxobicyclo[4.1.0]heptane-3-carbonitrile
CID 101688546
Cyancampher
CID 2750869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile (CID 3953561) is 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile is CCCC1C(=O)CC(C#N)(C#N)C(C#N)(C#N)C1C.
What is the InChIKey of 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
The InChIKey is UKLAQRSOXHJETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c1-3-4-11-10(2)14(8-17,9-18)13(6-15,7-16)5-12(11)19/h10-11H,3-5H2,1-2H3.
What are the key properties of 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile?
3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile has a molecular weight of 254.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-4-propylcyclohexane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 3953561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).