1-nitrooxyethyl N-butylcarbamate

C7H14N2O5 — CID 142974870

IUPAC1-nitrooxyethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)O[N+](=O)[O-]
InChIInChI=1S/C7H14N2O5/c1-3-4-5-8-7(10)13-6(2)14-9(11)12/h6H,3-5H2,1-2H3,(H,8,10)
InChIKeyJAQUNQWZJVTMAV-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.07
Rot. Bonds6

About 1-nitrooxyethyl N-butylcarbamate

1-nitrooxyethyl N-butylcarbamate (PubChem CID 142974870) has the molecular formula C7H14N2O5 and a molecular weight of 206.20 g/mol. Its IUPAC name is 1-nitrooxyethyl N-butylcarbamate.

Molecular Properties

Compound Name1-nitrooxyethyl N-butylcarbamate
PubChem CID142974870
Molecular FormulaC7H14N2O5
Molecular Weight206.20 g/mol
Exact Mass206.09
IUPAC Name1-nitrooxyethyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)O[N+](=O)[O-]
InChIInChI=1S/C7H14N2O5/c1-3-4-5-8-7(10)13-6(2)14-9(11)12/h6H,3-5H2,1-2H3,(H,8,10)
InChIKeyJAQUNQWZJVTMAV-UHFFFAOYSA-N
XLogP1.07
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(methylamino)propan-2-yl N-butylcarbamate
CID 79338018
2-iodopropyl N-butylcarbamate
CID 175153431
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
tert-butyl N-butylcarbamate;methane
CID 153346289
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359
phosphanyl N-butylcarbamate
CID 89204581
aminomethyl N-butylcarbamate
CID 139491046
[2-(butylcarbamoyloxy)-3-ethoxypropyl] N-butylcarbamate
CID 59499826
2-(butylcarbamoylsulfanyl)propylsulfanyl N-butylcarbamate
CID 54422843
sodium;3-(1-butanoyloxyethoxycarbonylamino)propyl-butylphosphinic acid;hydride
CID 173084025
phosphono N-butylcarbamate
CID 154142807
1-iodopropan-2-yl N-butylcarbamoperoxoate
CID 142721276

Frequently Asked Questions

What is the IUPAC name of 1-nitrooxyethyl N-butylcarbamate?
The IUPAC name of 1-nitrooxyethyl N-butylcarbamate (CID 142974870) is 1-nitrooxyethyl N-butylcarbamate.
What is the SMILES notation for 1-nitrooxyethyl N-butylcarbamate?
The canonical SMILES for 1-nitrooxyethyl N-butylcarbamate is CCCCNC(=O)OC(C)O[N+](=O)[O-].
What is the InChIKey of 1-nitrooxyethyl N-butylcarbamate?
The InChIKey is JAQUNQWZJVTMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O5/c1-3-4-5-8-7(10)13-6(2)14-9(11)12/h6H,3-5H2,1-2H3,(H,8,10).
What are the key properties of 1-nitrooxyethyl N-butylcarbamate?
1-nitrooxyethyl N-butylcarbamate has a molecular weight of 206.20 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxyethyl N-butylcarbamate is sourced from PubChem (CID 142974870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).