tert-butyl N-ethyl-N-nitrocarbamate

C7H14N2O4 — CID 175110339

IUPACtert-butyl N-ethyl-N-nitrocarbamate
SMILESCCN(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-5-8(9(11)12)6(10)13-7(2,3)4/h5H2,1-4H3
InChIKeyQACPHIGHLZDJSH-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl N-ethyl-N-nitrocarbamate

tert-butyl N-ethyl-N-nitrocarbamate (PubChem CID 175110339) has the molecular formula C7H14N2O4 and a molecular weight of 190.20 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-nitrocarbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-nitrocarbamate
PubChem CID175110339
Molecular FormulaC7H14N2O4
Molecular Weight190.20 g/mol
Exact Mass190.10
IUPAC Nametert-butyl N-ethyl-N-nitrocarbamate
SMILESCCN(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C7H14N2O4/c1-5-8(9(11)12)6(10)13-7(2,3)4/h5H2,1-4H3
InChIKeyQACPHIGHLZDJSH-UHFFFAOYSA-N
XLogP1.44
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-nitro-N-pyrimidin-5-ylcarbamate
CID 140615442
tert-butyl N-(3-amino-2,3-dimethylbutan-2-yl)-N-ethylcarbamate
CID 134314514
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
CID 86714540
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-nitrocarbamate?
The IUPAC name of tert-butyl N-ethyl-N-nitrocarbamate (CID 175110339) is tert-butyl N-ethyl-N-nitrocarbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-nitrocarbamate?
The canonical SMILES for tert-butyl N-ethyl-N-nitrocarbamate is CCN(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-ethyl-N-nitrocarbamate?
The InChIKey is QACPHIGHLZDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O4/c1-5-8(9(11)12)6(10)13-7(2,3)4/h5H2,1-4H3.
What are the key properties of tert-butyl N-ethyl-N-nitrocarbamate?
tert-butyl N-ethyl-N-nitrocarbamate has a molecular weight of 190.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-nitrocarbamate is sourced from PubChem (CID 175110339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).