(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

C15H11N5O — CID 98640647

IUPAC(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
SMILESC[C@@]12C(C#N)(C#N)[C@@]1(C#N)C(=O)N[C@@]2(N)c1ccccc1
InChIInChI=1S/C15H11N5O/c1-12-13(7-16,8-17)14(12,9-18)11(21)20-15(12,19)10-5-3-2-4-6-10/h2-6H,19H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyFWNQIUNNVNZYJN-SNPRPXQTSA-N
MW277.29 g/mol
LogP0.49
Rot. Bonds1

About (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile

(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile (PubChem CID 98640647) has the molecular formula C15H11N5O and a molecular weight of 277.29 g/mol. Its IUPAC name is (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile.

Molecular Properties

Compound Name(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
PubChem CID98640647
Molecular FormulaC15H11N5O
Molecular Weight277.29 g/mol
Exact Mass277.10
IUPAC Name(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
SMILESC[C@@]12C(C#N)(C#N)[C@@]1(C#N)C(=O)N[C@@]2(N)c1ccccc1
InChIInChI=1S/C15H11N5O/c1-12-13(7-16,8-17)14(12,9-18)11(21)20-15(12,19)10-5-3-2-4-6-10/h2-6H,19H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyFWNQIUNNVNZYJN-SNPRPXQTSA-N
XLogP0.49
TPSA126.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,4R,5R)-4-hydroxy-4-methyl-2-oxo-5-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile
CID 723198
(5S)-5-benzyl-2,2,5-trimethylimidazolidin-4-one
CID 59884024
(3R,5S)-4-methyl-2,6-dioxo-4-phenylpiperidine-3,5-dicarbonitrile
CID 51537056
(1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 6994319
2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
CID 13227702
5-hydroxy-4-methyl-2-oxo-5-phenyl-1H-pyrrole-3-carbonitrile
CID 15557434
1,1-dimethyl-5,8-dioxo-2-(3-phenoxyphenyl)-4,6,7-trioxaspiro[2.5]octane-2-carbonitrile
CID 141185584
1,6-dicyano-4-hydroxy-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 609701
4-methyl-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 67774393
(3S)-3-methyl-3-phenylazetidin-2-one
CID 10329577
5-methyl-5-phenylimidazolidine-2,4-dithione
CID 3038265
1-methyl-4-oxo-2,6-diphenylcyclohexane-1-carbonitrile
CID 69303844

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
The IUPAC name of (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile (CID 98640647) is (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile.
What is the SMILES notation for (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
The canonical SMILES for (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile is C[C@@]12C(C#N)(C#N)[C@@]1(C#N)C(=O)N[C@@]2(N)c1ccccc1.
What is the InChIKey of (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
The InChIKey is FWNQIUNNVNZYJN-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H11N5O/c1-12-13(7-16,8-17)14(12,9-18)11(21)20-15(12,19)10-5-3-2-4-6-10/h2-6H,19H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1.
What are the key properties of (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile?
(1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile has a molecular weight of 277.29 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-4-amino-5-methyl-2-oxo-4-phenyl-3-azabicyclo[3.1.0]hexane-1,6,6-tricarbonitrile is sourced from PubChem (CID 98640647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).