2-nitroethyl N-phenylcarbamate

C9H10N2O4 — CID 154110399

IUPAC2-nitroethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCC[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c12-9(15-7-6-11(13)14)10-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
InChIKeyJVCRIOPHVGLOSK-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.51
Rot. Bonds4

About 2-nitroethyl N-phenylcarbamate

2-nitroethyl N-phenylcarbamate (PubChem CID 154110399) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 2-nitroethyl N-phenylcarbamate.

Molecular Properties

Compound Name2-nitroethyl N-phenylcarbamate
PubChem CID154110399
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name2-nitroethyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OCC[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c12-9(15-7-6-11(13)14)10-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12)
InChIKeyJVCRIOPHVGLOSK-UHFFFAOYSA-N
XLogP1.51
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(phenylcarbamoyloxy)ethoxy]ethyl N-phenylcarbamate
CID 4644419
8-(phenylcarbamoyloxy)octa-3,5-diynyl N-phenylcarbamate
CID 15528686
3-methylbutyl N-phenylcarbamate
CID 69480810
2-ethoxyethyl N-phenylcarbamate
CID 4101389
benzene;5-carbamoyloxypentyl N-phenylcarbamate
CID 157392925
3,5-bis(phenylcarbamoyloxy)pentyl N-phenylcarbamate
CID 20688817
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
dodecyl N-phenylcarbamate
CID 521818
2-(benzenesulfonyl)ethyl N-phenylcarbamate
CID 14081594
[(E)-16-(phenylcarbamoyloxy)hexadec-8-enyl] N-phenylcarbamate
CID 134983552
2-thiomorpholin-4-ylethyl N-phenylcarbamate
CID 102093124
butane;phenylcarbamoyloxymethyl N-phenylcarbamate
CID 20571621

Frequently Asked Questions

What is the IUPAC name of 2-nitroethyl N-phenylcarbamate?
The IUPAC name of 2-nitroethyl N-phenylcarbamate (CID 154110399) is 2-nitroethyl N-phenylcarbamate.
What is the SMILES notation for 2-nitroethyl N-phenylcarbamate?
The canonical SMILES for 2-nitroethyl N-phenylcarbamate is O=C(Nc1ccccc1)OCC[N+](=O)[O-].
What is the InChIKey of 2-nitroethyl N-phenylcarbamate?
The InChIKey is JVCRIOPHVGLOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-9(15-7-6-11(13)14)10-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,12).
What are the key properties of 2-nitroethyl N-phenylcarbamate?
2-nitroethyl N-phenylcarbamate has a molecular weight of 210.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethyl N-phenylcarbamate is sourced from PubChem (CID 154110399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).