tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate

C13H16N2O5 — CID 10731418

IUPACtert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-13(2,3)20-12(17)14-8-11(16)9-6-4-5-7-10(9)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKeyWCTOXZGDPMJWSP-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate

tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate (PubChem CID 10731418) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
PubChem CID10731418
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Nametert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-13(2,3)20-12(17)14-8-11(16)9-6-4-5-7-10(9)15(18)19/h4-7H,8H2,1-3H3,(H,14,17)
InChIKeyWCTOXZGDPMJWSP-UHFFFAOYSA-N
XLogP2.30
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate (CID 10731418) is tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate?
The InChIKey is WCTOXZGDPMJWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,3)20-12(17)14-8-11(16)9-6-4-5-7-10(9)15(18)19/h4-7H,8H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate has a molecular weight of 280.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 10731418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).