tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate

C9H11N3O7 — CID 12501562

IUPACtert-butyl N-(3,5-dinitrofuran-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1oc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O7/c1-9(2,3)19-8(13)10-7-5(11(14)15)4-6(18-7)12(16)17/h4H,1-3H3,(H,10,13)
InChIKeyIGBKOWYDTIACNL-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate

tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate (PubChem CID 12501562) has the molecular formula C9H11N3O7 and a molecular weight of 273.20 g/mol. Its IUPAC name is tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,5-dinitrofuran-2-yl)carbamate
PubChem CID12501562
Molecular FormulaC9H11N3O7
Molecular Weight273.20 g/mol
Exact Mass273.06
IUPAC Nametert-butyl N-(3,5-dinitrofuran-2-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1oc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O7/c1-9(2,3)19-8(13)10-7-5(11(14)15)4-6(18-7)12(16)17/h4H,1-3H3,(H,10,13)
InChIKeyIGBKOWYDTIACNL-UHFFFAOYSA-N
XLogP2.44
TPSA137.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate?
The IUPAC name of tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate (CID 12501562) is tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate is CC(C)(C)OC(=O)Nc1oc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate?
The InChIKey is IGBKOWYDTIACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O7/c1-9(2,3)19-8(13)10-7-5(11(14)15)4-6(18-7)12(16)17/h4H,1-3H3,(H,10,13).
What are the key properties of tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate?
tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate has a molecular weight of 273.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-dinitrofuran-2-yl)carbamate is sourced from PubChem (CID 12501562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).