5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine

C11H9N5O4 — CID 106403985

IUPAC5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NCCc3ncno3)nc2c1
InChIInChI=1S/C11H9N5O4/c17-16(18)7-1-2-9-8(5-7)15-11(19-9)12-4-3-10-13-6-14-20-10/h1-2,5-6H,3-4H2,(H,12,15)
InChIKeyZNRXBAITSZYUPX-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.77
Rot. Bonds5

About 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine

5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine (PubChem CID 106403985) has the molecular formula C11H9N5O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
PubChem CID106403985
Molecular FormulaC11H9N5O4
Molecular Weight275.22 g/mol
Exact Mass275.07
IUPAC Name5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2oc(NCCc3ncno3)nc2c1
InChIInChI=1S/C11H9N5O4/c17-16(18)7-1-2-9-8(5-7)15-11(19-9)12-4-3-10-13-6-14-20-10/h1-2,5-6H,3-4H2,(H,12,15)
InChIKeyZNRXBAITSZYUPX-UHFFFAOYSA-N
XLogP1.77
TPSA120.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
N-[(3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744689

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine (CID 106403985) is 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2oc(NCCc3ncno3)nc2c1.
What is the InChIKey of 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is ZNRXBAITSZYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4/c17-16(18)7-1-2-9-8(5-7)15-11(19-9)12-4-3-10-13-6-14-20-10/h1-2,5-6H,3-4H2,(H,12,15).
What are the key properties of 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine?
5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 275.22 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106403985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).