ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate

C11H11N3O5 — CID 79883961

IUPACethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
SMILESCCOC(=O)CNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H11N3O5/c1-2-18-10(15)6-12-11-13-8-5-7(14(16)17)3-4-9(8)19-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyNCGWNLUHVDGSQH-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate

ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate (PubChem CID 79883961) has the molecular formula C11H11N3O5 and a molecular weight of 265.23 g/mol. Its IUPAC name is ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
PubChem CID79883961
Molecular FormulaC11H11N3O5
Molecular Weight265.23 g/mol
Exact Mass265.07
IUPAC Nameethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
SMILESCCOC(=O)CNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H11N3O5/c1-2-18-10(15)6-12-11-13-8-5-7(14(16)17)3-4-9(8)19-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyNCGWNLUHVDGSQH-UHFFFAOYSA-N
XLogP1.71
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.71
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 ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate?
The IUPAC name of ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate (CID 79883961) is ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate is CCOC(=O)CNc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate?
The InChIKey is NCGWNLUHVDGSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O5/c1-2-18-10(15)6-12-11-13-8-5-7(14(16)17)3-4-9(8)19-11/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate?
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate has a molecular weight of 265.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate is sourced from PubChem (CID 79883961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).