2-ethylhexyl N-diazocarbamate

C9H17N3O2 — CID 139795572

IUPAC2-ethylhexyl N-diazocarbamate
SMILESCCCCC(CC)COC(=O)N=[N+]=[N-]
InChIInChI=1S/C9H17N3O2/c1-3-5-6-8(4-2)7-14-9(13)11-12-10/h8H,3-7H2,1-2H3
InChIKeyHLSSLBOLVDSUCS-UHFFFAOYSA-N
MW199.25 g/mol
LogP3.65
Rot. Bonds6

About 2-ethylhexyl N-diazocarbamate

2-ethylhexyl N-diazocarbamate (PubChem CID 139795572) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-ethylhexyl N-diazocarbamate.

Molecular Properties

Compound Name2-ethylhexyl N-diazocarbamate
PubChem CID139795572
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name2-ethylhexyl N-diazocarbamate
SMILESCCCCC(CC)COC(=O)N=[N+]=[N-]
InChIInChI=1S/C9H17N3O2/c1-3-5-6-8(4-2)7-14-9(13)11-12-10/h8H,3-7H2,1-2H3
InChIKeyHLSSLBOLVDSUCS-UHFFFAOYSA-N
XLogP3.65
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl N-sulfinylcarbamate
CID 19777045
heptyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646322
octyl N-(2-ethylhexoxycarbonylimino)carbamate
CID 140646226
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
acetic acid;2-ethylhexyl acetate
CID 159619780
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-aminohexanoate
CID 61303871
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
ethyl 2-ethylhexyl carbonate
CID 54194012

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl N-diazocarbamate?
The IUPAC name of 2-ethylhexyl N-diazocarbamate (CID 139795572) is 2-ethylhexyl N-diazocarbamate.
What is the SMILES notation for 2-ethylhexyl N-diazocarbamate?
The canonical SMILES for 2-ethylhexyl N-diazocarbamate is CCCCC(CC)COC(=O)N=[N+]=[N-].
What is the InChIKey of 2-ethylhexyl N-diazocarbamate?
The InChIKey is HLSSLBOLVDSUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-3-5-6-8(4-2)7-14-9(13)11-12-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexyl N-diazocarbamate?
2-ethylhexyl N-diazocarbamate has a molecular weight of 199.25 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl N-diazocarbamate is sourced from PubChem (CID 139795572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).