tert-butyl N-aminocarbamate;nitro benzoate

C12H17N3O6 — CID 174729890

IUPACtert-butyl N-aminocarbamate;nitro benzoate
SMILESCC(C)(C)OC(=O)NN.O=C(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C7H5NO4.C5H12N2O2/c9-7(12-8(10)11)6-4-2-1-3-5-6;1-5(2,3)9-4(8)7-6/h1-5H;6H2,1-3H3,(H,7,8)
InChIKeyGBWVFJIEKVZZMP-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.42
Rot. Bonds2

About tert-butyl N-aminocarbamate;nitro benzoate

tert-butyl N-aminocarbamate;nitro benzoate (PubChem CID 174729890) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is tert-butyl N-aminocarbamate;nitro benzoate.

Molecular Properties

Compound Nametert-butyl N-aminocarbamate;nitro benzoate
PubChem CID174729890
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Nametert-butyl N-aminocarbamate;nitro benzoate
SMILESCC(C)(C)OC(=O)NN.O=C(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C7H5NO4.C5H12N2O2/c9-7(12-8(10)11)6-4-2-1-3-5-6;1-5(2,3)9-4(8)7-6/h1-5H;6H2,1-3H3,(H,7,8)
InChIKeyGBWVFJIEKVZZMP-UHFFFAOYSA-N
XLogP1.42
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-aminocarbamate;nitro benzoate?
The IUPAC name of tert-butyl N-aminocarbamate;nitro benzoate (CID 174729890) is tert-butyl N-aminocarbamate;nitro benzoate.
What is the SMILES notation for tert-butyl N-aminocarbamate;nitro benzoate?
The canonical SMILES for tert-butyl N-aminocarbamate;nitro benzoate is CC(C)(C)OC(=O)NN.O=C(O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl N-aminocarbamate;nitro benzoate?
The InChIKey is GBWVFJIEKVZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C5H12N2O2/c9-7(12-8(10)11)6-4-2-1-3-5-6;1-5(2,3)9-4(8)7-6/h1-5H;6H2,1-3H3,(H,7,8).
What are the key properties of tert-butyl N-aminocarbamate;nitro benzoate?
tert-butyl N-aminocarbamate;nitro benzoate has a molecular weight of 299.28 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-aminocarbamate;nitro benzoate is sourced from PubChem (CID 174729890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).