2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile

C22H24N4O — CID 143653912

IUPAC2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
SMILESCC1CC(N)=C(ON)C(/C=C/c2ccc(-c3ccccc3C#N)cn2)C1C
InChIInChI=1S/C22H24N4O/c1-14-11-21(24)22(27-25)19(15(14)2)10-9-18-8-7-17(13-26-18)20-6-4-3-5-16(20)12-23/h3-10,13-15,19H,11,24-25H2,1-2H3/b10-9+
InChIKeyJOCFIHFQXWWEDS-MDZDMXLPSA-N
MW360.46 g/mol
LogP3.99
Rot. Bonds4

About 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile

2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 143653912) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
PubChem CID143653912
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile
SMILESCC1CC(N)=C(ON)C(/C=C/c2ccc(-c3ccccc3C#N)cn2)C1C
InChIInChI=1S/C22H24N4O/c1-14-11-21(24)22(27-25)19(15(14)2)10-9-18-8-7-17(13-26-18)20-6-4-3-5-16(20)12-23/h3-10,13-15,19H,11,24-25H2,1-2H3/b10-9+
InChIKeyJOCFIHFQXWWEDS-MDZDMXLPSA-N
XLogP3.99
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-[6-[(E)-2-[(6R)-6,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163773943
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91420428
2-[6-[(E)-2-(6,7-dimethyl-5,6,7,8-tetrahydroquinolin-8-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653917
2-[6-[(E)-2-(5,6-dimethyl-4,5,6,7-tetrahydro-1H-indol-4-yl)ethenyl]-3-pyridinyl]benzonitrile
CID 143653815
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroisoquinolin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90999971
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 25214221
2-[6-[2-[(5S,6R,7S)-5,6-dimethyl-4,5,6,7-tetrahydro-1,2-benzothiazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90822369
2-[6-[(E)-2-[(4S,5R,6S)-5,6-dimethyl-4,5,6,7-tetrahydro-2H-isoindol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706650
2-[6-[(E)-2-[(6S,7R)-6,7-dimethyl-5,6,7,8-tetrahydrocinnolin-8-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 163614899
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile (CID 143653912) is 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile is CC1CC(N)=C(ON)C(/C=C/c2ccc(-c3ccccc3C#N)cn2)C1C.
What is the InChIKey of 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is JOCFIHFQXWWEDS-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H24N4O/c1-14-11-21(24)22(27-25)19(15(14)2)10-9-18-8-7-17(13-26-18)20-6-4-3-5-16(20)12-23/h3-10,13-15,19H,11,24-25H2,1-2H3/b10-9+.
What are the key properties of 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-2-(3-amino-2-aminooxy-5,6-dimethylcyclohex-2-en-1-yl)ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 143653912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).