cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine

C13H14CsNO — CID 100939825

IUPACcesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine
SMILESC=C1C(c2ccc(/C=N\[O-])cc2)C1(C)C.[Cs+]
InChIInChI=1S/C13H15NO.Cs/c1-9-12(13(9,2)3)11-6-4-10(5-7-11)8-14-15;/h4-8,12,15H,1H2,2-3H3;/q;+1/p-1/b14-8-;
InChIKeySHKUYLPJELLPSK-ZXDBEMHSSA-M
MW333.17 g/mol
LogP0.29
Rot. Bonds2

About cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine

cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine (PubChem CID 100939825) has the molecular formula C13H14CsNO and a molecular weight of 333.17 g/mol. Its IUPAC name is cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine.

Molecular Properties

Compound Namecesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine
PubChem CID100939825
Molecular FormulaC13H14CsNO
Molecular Weight333.17 g/mol
Exact Mass333.01
IUPAC Namecesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine
SMILESC=C1C(c2ccc(/C=N\[O-])cc2)C1(C)C.[Cs+]
InChIInChI=1S/C13H15NO.Cs/c1-9-12(13(9,2)3)11-6-4-10(5-7-11)8-14-15;/h4-8,12,15H,1H2,2-3H3;/q;+1/p-1/b14-8-;
InChIKeySHKUYLPJELLPSK-ZXDBEMHSSA-M
XLogP0.29
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine
CID 23686983
(Z)-1-(4-methoxyphenyl)-N-oxidomethanimine
CID 11389669
N-oxido-1-phenylmethanimine
CID 3712496
copper (E)-N-oxido-1-phenylmethanimine
CID 146166650
sodium 4-[(Z)-oxidoiminomethyl]benzonitrile
CID 101116891
methanethiol;(E)-N-oxido-1-(1-oxidopyridin-1-ium-4-yl)methanimine;yttrium
CID 162004220
N-methyl-1-[4-(oxiran-2-yl)phenyl]methanimine
CID 123733967
(E)-1-(1-methylpyridin-1-ium-3-yl)-N-oxidomethanimine;hydroiodide
CID 171375297
3-(4-ethenylphenyl)-4-methyl-4-phenyloxetan-2-one
CID 58900975
N-methyl-1-(4-methylphenyl)methanimine
CID 11208221
(E)-N-[(4S,5S)-2-oxido-4,5-diphenyl-1,3-di(propan-2-yl)-1,3,2-diazaphospholidin-2-ium-2-yl]-1-phenylmethanimine
CID 177413293
N,1-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]methanimine
CID 101463001

Frequently Asked Questions

What is the IUPAC name of cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine?
The IUPAC name of cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine (CID 100939825) is cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine.
What is the SMILES notation for cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine?
The canonical SMILES for cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine is C=C1C(c2ccc(/C=N\[O-])cc2)C1(C)C.[Cs+].
What is the InChIKey of cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine?
The InChIKey is SHKUYLPJELLPSK-ZXDBEMHSSA-M. The full InChI is InChI=1S/C13H15NO.Cs/c1-9-12(13(9,2)3)11-6-4-10(5-7-11)8-14-15;/h4-8,12,15H,1H2,2-3H3;/q;+1/p-1/b14-8-;.
What are the key properties of cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine?
cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine has a molecular weight of 333.17 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cesium (Z)-1-[4-(2,2-dimethyl-3-methylidenecyclopropyl)phenyl]-N-oxidomethanimine is sourced from PubChem (CID 100939825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).