tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate

C10H13N3O6 — CID 11673450

IUPACtert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H13N3O6/c1-10(2,3)19-9(15)12-11-8(14)6-4-5-7(18-6)13(16)17/h4-5H,1-3H3,(H,11,14)(H,12,15)
InChIKeyUTOCDMQUYCJESP-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.36
Rot. Bonds2

About tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate

tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate (PubChem CID 11673450) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate
PubChem CID11673450
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Nametert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H13N3O6/c1-10(2,3)19-9(15)12-11-8(14)6-4-5-7(18-6)13(16)17/h4-5H,1-3H3,(H,11,14)(H,12,15)
InChIKeyUTOCDMQUYCJESP-UHFFFAOYSA-N
XLogP1.36
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-nitrofuran-2-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate (CID 11673450) is tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate is CC(C)(C)OC(=O)NNC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate?
The InChIKey is UTOCDMQUYCJESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-10(2,3)19-9(15)12-11-8(14)6-4-5-7(18-6)13(16)17/h4-5H,1-3H3,(H,11,14)(H,12,15).
What are the key properties of tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate?
tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate has a molecular weight of 271.23 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-nitrofuran-2-carbonyl)amino]carbamate is sourced from PubChem (CID 11673450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).