1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile

C16H18N4O — CID 7245059

IUPAC1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile
SMILESCC(C)[C@H]1CC[C@H](C)[C@H](C(C#N)(C#N)C(C#N)C#N)C1=O
InChIInChI=1S/C16H18N4O/c1-10(2)13-5-4-11(3)14(15(13)21)16(8-19,9-20)12(6-17)7-18/h10-14H,4-5H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyRXUGENCIFOVTBC-YUTCNCBUSA-N
MW282.35 g/mol
LogP2.57
Rot. Bonds3

About 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile

1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile (PubChem CID 7245059) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile
PubChem CID7245059
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile
SMILESCC(C)[C@H]1CC[C@H](C)[C@H](C(C#N)(C#N)C(C#N)C#N)C1=O
InChIInChI=1S/C16H18N4O/c1-10(2)13-5-4-11(3)14(15(13)21)16(8-19,9-20)12(6-17)7-18/h10-14H,4-5H2,1-3H3/t11-,13+,14-/m0/s1
InChIKeyRXUGENCIFOVTBC-YUTCNCBUSA-N
XLogP2.57
TPSA112.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.57
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 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile (CID 7245059) is 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile is CC(C)[C@H]1CC[C@H](C)[C@H](C(C#N)(C#N)C(C#N)C#N)C1=O.
What is the InChIKey of 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
The InChIKey is RXUGENCIFOVTBC-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10(2)13-5-4-11(3)14(15(13)21)16(8-19,9-20)12(6-17)7-18/h10-14H,4-5H2,1-3H3/t11-,13+,14-/m0/s1.
What are the key properties of 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile?
1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,6S)-6-methyl-2-oxo-3-propan-2-ylcyclohexyl]ethane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 7245059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).