3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

C14H16N4O2 — CID 23994228

IUPAC3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCCCC1CC2(O)CC(C#N)(C(=O)N2)C1(C#N)C#N
InChIInChI=1S/C14H16N4O2/c1-2-3-4-10-5-14(20)6-12(7-15,11(19)18-14)13(10,8-16)9-17/h10,20H,2-6H2,1H3,(H,18,19)
InChIKeyCQZVHOZMDHULCM-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.95
Rot. Bonds3

About 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (PubChem CID 23994228) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.

Molecular Properties

Compound Name3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
PubChem CID23994228
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
SMILESCCCCC1CC2(O)CC(C#N)(C(=O)N2)C1(C#N)C#N
InChIInChI=1S/C14H16N4O2/c1-2-3-4-10-5-14(20)6-12(7-15,11(19)18-14)13(10,8-16)9-17/h10,20H,2-6H2,1H3,(H,18,19)
InChIKeyCQZVHOZMDHULCM-UHFFFAOYSA-N
XLogP0.95
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3S,5S)-5-hydroxy-7-oxo-3-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 50919183
(1S,3S,5S)-5-hydroxy-3-(4-methoxyphenyl)-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98055413
(1S,3S,4S,5R)-5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98054542
(1S,2S,7S,9S)-1-hydroxy-10-oxo-11-azatricyclo[7.2.1.02,7]dodecane-8,8,9-tricarbonitrile
CID 101107534
5-hydroxy-3-(4-methoxy-3-nitrophenyl)-7-oxo-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 4131992
trans-(1R,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415303
(1R,3R,4R,5R)-4-bromo-5-hydroxy-7-oxo-3-phenyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
CID 98342007
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
1-chloro-2-oxo-3-pentylcyclobutane-1-carbonitrile
CID 134922861
3-butyl-4-hydroxy-4,6,6-trimethyl-2-oxooxane-3-carbonitrile
CID 13257339
cis-(1S,2S)-1,2-dihexylcyclopropan-1-ol
CID 14921306
[2-butyl-1-(hydroxymethyl)cyclopropyl]azanium chloride
CID 10726048

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The IUPAC name of 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile (CID 23994228) is 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile.
What is the SMILES notation for 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The canonical SMILES for 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is CCCCC1CC2(O)CC(C#N)(C(=O)N2)C1(C#N)C#N.
What is the InChIKey of 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
The InChIKey is CQZVHOZMDHULCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-3-4-10-5-14(20)6-12(7-15,11(19)18-14)13(10,8-16)9-17/h10,20H,2-6H2,1H3,(H,18,19).
What are the key properties of 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile?
3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile has a molecular weight of 272.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-hydroxy-7-oxo-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile is sourced from PubChem (CID 23994228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).