N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C12H16N6O4 — CID 3701878

IUPACN-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESNc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N6O4/c13-11-12(17-22-16-11)21-8-7-14-5-6-15-9-1-3-10(4-2-9)18(19)20/h1-4,14-15H,5-8H2,(H2,13,16)
InChIKeyMWNLQFLEJCYDFU-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.64
Rot. Bonds9

About N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 3701878) has the molecular formula C12H16N6O4 and a molecular weight of 308.30 g/mol. Its IUPAC name is N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID3701878
Molecular FormulaC12H16N6O4
Molecular Weight308.30 g/mol
Exact Mass308.12
IUPAC NameN-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESNc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N6O4/c13-11-12(17-22-16-11)21-8-7-14-5-6-15-9-1-3-10(4-2-9)18(19)20/h1-4,14-15H,5-8H2,(H2,13,16)
InChIKeyMWNLQFLEJCYDFU-UHFFFAOYSA-N
XLogP0.64
TPSA141.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 3701878) is N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is Nc1nonc1OCCNCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is MWNLQFLEJCYDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O4/c13-11-12(17-22-16-11)21-8-7-14-5-6-15-9-1-3-10(4-2-9)18(19)20/h1-4,14-15H,5-8H2,(H2,13,16).
What are the key properties of N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 308.30 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-1,2,5-oxadiazol-3-yl)oxy]ethyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 3701878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).