tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate

C12H13N3O5 — CID 155691162

IUPACtert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C12H13N3O5/c1-12(2,3)19-11(16)13-10-8-5-4-7(15(17)18)6-9(8)20-14-10/h4-6H,1-3H3,(H,13,14,16)
InChIKeyGVTRFWMTKTXCDR-UHFFFAOYSA-N
MW279.25 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate

tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate (PubChem CID 155691162) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
PubChem CID155691162
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Nametert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1noc2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C12H13N3O5/c1-12(2,3)19-11(16)13-10-8-5-4-7(15(17)18)6-9(8)20-14-10/h4-6H,1-3H3,(H,13,14,16)
InChIKeyGVTRFWMTKTXCDR-UHFFFAOYSA-N
XLogP3.08
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Related Compounds

tert-butyl N-[2-[(5-nitro-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 15453945
tert-butyl N-(5-chloro-1,2-benzoxazol-3-yl)carbamate
CID 102538020
tert-butyl N-[5-(1,2,2-tricyanoethenylamino)-1,2-benzoxazol-3-yl]carbamate
CID 168609915
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
(6-nitro-1,2-benzoxazol-3-yl) carbamate
CID 175184747
tert-butyl N-(5-formamido-1,2-benzoxazol-3-yl)carbamate
CID 168652006
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-(6-aminoisoquinolin-1-yl)carbamate;tert-butyl N-(6-nitroisoquinolin-1-yl)carbamate;6-nitroisoquinolin-1-amine
CID 159542032
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
tert-butyl N-[4-(4-nitroanilino)-2-pyridinyl]carbamate
CID 157043927
tert-butyl N-(3-methyl-5-nitro-2-pyridinyl)carbamate;3-methyl-5-nitropyridin-2-amine
CID 161489712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate (CID 155691162) is tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate is CC(C)(C)OC(=O)Nc1noc2cc([N+](=O)[O-])ccc12.
What is the InChIKey of tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate?
The InChIKey is GVTRFWMTKTXCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-12(2,3)19-11(16)13-10-8-5-4-7(15(17)18)6-9(8)20-14-10/h4-6H,1-3H3,(H,13,14,16).
What are the key properties of tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate?
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate has a molecular weight of 279.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate is sourced from PubChem (CID 155691162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).