azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane

C20H34N4O4 — CID 159332853

IUPACazidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane
SMILESCCC.CCC=O.CCN1C(=O)c2ccccc2C1=O.CCN=[N+]=[N-].CCO
InChIInChI=1S/C10H9NO2.C3H6O.C3H8.C2H5N3.C2H6O/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-2-3-4;1-3-2;1-2-4-5-3;1-2-3/h3-6H,2H2,1H3;3H,2H2,1H3;3H2,1-2H3;2H2,1H3;3H,2H2,1H3
InChIKeyLFEAWFZHLLLWEE-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.63
Rot. Bonds3

About azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane

azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane (PubChem CID 159332853) has the molecular formula C20H34N4O4 and a molecular weight of 394.52 g/mol. Its IUPAC name is azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane.

Molecular Properties

Compound Nameazidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane
PubChem CID159332853
Molecular FormulaC20H34N4O4
Molecular Weight394.52 g/mol
Exact Mass394.26
IUPAC Nameazidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane
SMILESCCC.CCC=O.CCN1C(=O)c2ccccc2C1=O.CCN=[N+]=[N-].CCO
InChIInChI=1S/C10H9NO2.C3H6O.C3H8.C2H5N3.C2H6O/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-2-3-4;1-3-2;1-2-4-5-3;1-2-3/h3-6H,2H2,1H3;3H,2H2,1H3;3H2,1-2H3;2H2,1H3;3H,2H2,1H3
InChIKeyLFEAWFZHLLLWEE-UHFFFAOYSA-N
XLogP4.63
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azidomethyl)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypropyl]isoindole-1,3-dione
CID 10549993
2-[2,2-bis(azidomethyl)-3-hydroxypropyl]isoindole-1,3-dione
CID 10757704
ethane;bis(2-ethylisoindole-1,3-dione);bis(1-ethylpyrrole-2,5-dione);propane
CID 165095796
2-ethylisoindole-1,3-dione;2-methyloxirane
CID 160821291
2-(2-azido-3-fluoropropyl)isoindole-1,3-dione
CID 59667460
2-hydroxyisoindole-1,3-dione;propane
CID 143899638
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-(5-azido-4-fluoropentyl)isoindole-1,3-dione
CID 154714868
(3Z,5Z)-4-ethenylhepta-1,3,5-triene;2-ethylisoindole-1,3-dione
CID 145348908
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998
2-ethyl-1,3-dioxoisoindole-5-carbaldehyde
CID 58922228
4-(1,3-dioxoisoindol-2-yl)butanal;ethane
CID 145335589

Frequently Asked Questions

What is the IUPAC name of azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane?
The IUPAC name of azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane (CID 159332853) is azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane.
What is the SMILES notation for azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane?
The canonical SMILES for azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane is CCC.CCC=O.CCN1C(=O)c2ccccc2C1=O.CCN=[N+]=[N-].CCO.
What is the InChIKey of azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane?
The InChIKey is LFEAWFZHLLLWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C3H6O.C3H8.C2H5N3.C2H6O/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13;1-2-3-4;1-3-2;1-2-4-5-3;1-2-3/h3-6H,2H2,1H3;3H,2H2,1H3;3H2,1-2H3;2H2,1H3;3H,2H2,1H3.
What are the key properties of azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane?
azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane has a molecular weight of 394.52 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azidoethane;ethanol;2-ethylisoindole-1,3-dione;propanal;propane is sourced from PubChem (CID 159332853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).