N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine

C11H13N3O3 — CID 948518

IUPACN-tert-butyl-5-nitro-1,3-benzoxazol-2-amine
SMILESCC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H13N3O3/c1-11(2,3)13-10-12-8-6-7(14(15)16)4-5-9(8)17-10/h4-6H,1-3H3,(H,12,13)
InChIKeyUCMGCKLIMYTYGE-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.95
Rot. Bonds2

About N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine

N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 948518) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-nitro-1,3-benzoxazol-2-amine
PubChem CID948518
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC NameN-tert-butyl-5-nitro-1,3-benzoxazol-2-amine
SMILESCC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H13N3O3/c1-11(2,3)13-10-12-8-6-7(14(15)16)4-5-9(8)17-10/h4-6H,1-3H3,(H,12,13)
InChIKeyUCMGCKLIMYTYGE-UHFFFAOYSA-N
XLogP2.95
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine (CID 948518) is N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine is CC(C)(C)Nc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is UCMGCKLIMYTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-11(2,3)13-10-12-8-6-7(14(15)16)4-5-9(8)17-10/h4-6H,1-3H3,(H,12,13).
What are the key properties of N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine?
N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 235.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 948518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).