ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene

C20H35N3O3 — CID 159388164

IUPACethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene
SMILESCC.CC.CC.CCN=C=O.CCOC#N.O=C=NCc1ccccc1
InChIInChI=1S/C8H7NO.2C3H5NO.3C2H6/c10-7-9-6-8-4-2-1-3-5-8;1-2-5-3-4;1-2-4-3-5;3*1-2/h1-5H,6H2;2*2H2,1H3;3*1-2H3
InChIKeyLLTQFOWAKCHLLZ-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.45
Rot. Bonds4

About ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene

ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene (PubChem CID 159388164) has the molecular formula C20H35N3O3 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene.

Molecular Properties

Compound Nameethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene
PubChem CID159388164
Molecular FormulaC20H35N3O3
Molecular Weight365.52 g/mol
Exact Mass365.27
IUPAC Nameethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene
SMILESCC.CC.CC.CCN=C=O.CCOC#N.O=C=NCc1ccccc1
InChIInChI=1S/C8H7NO.2C3H5NO.3C2H6/c10-7-9-6-8-4-2-1-3-5-8;1-2-5-3-4;1-2-4-3-5;3*1-2/h1-5H,6H2;2*2H2,1H3;3*1-2H3
InChIKeyLLTQFOWAKCHLLZ-UHFFFAOYSA-N
XLogP5.45
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

isocyanatoethane;isocyanatomethylbenzene;2-isocyanato-2-methylpropane;2-isocyanatopropan-2-ylbenzene
CID 161075384
fluorobenzene;isocyanatoethane
CID 174836485
[3,5-bis(isocyanatomethyl)phenyl]methyl cyanate
CID 58091753
isocyanatoethane;silane
CID 174792418
ethyl cyanate;methane
CID 157371162
(2S)-2-aminopropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108152
1-iodo-4-(isocyanatomethyl)benzene
CID 16744589
(2S)-2-amino-3-phenylpropanoic acid;1,3-bis(isocyanatomethyl)benzene;chloromethane
CID 90108288
isothiocyanatomethylbenzene;1,2-xylene
CID 175269253
1-(isocyanatomethyl)-3-(nitrosomethyl)benzene
CID 134350413
carbonic acid;isocyanatoethane
CID 159798113
carbonic acid;isocyanatoethane
CID 135150871

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene?
The IUPAC name of ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene (CID 159388164) is ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene.
What is the SMILES notation for ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene?
The canonical SMILES for ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene is CC.CC.CC.CCN=C=O.CCOC#N.O=C=NCc1ccccc1.
What is the InChIKey of ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene?
The InChIKey is LLTQFOWAKCHLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO.2C3H5NO.3C2H6/c10-7-9-6-8-4-2-1-3-5-8;1-2-5-3-4;1-2-4-3-5;3*1-2/h1-5H,6H2;2*2H2,1H3;3*1-2H3.
What are the key properties of ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene?
ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene has a molecular weight of 365.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl cyanate;isocyanatoethane;isocyanatomethylbenzene is sourced from PubChem (CID 159388164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).