2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide

C13H13N7O6 — CID 3278643

IUPAC2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N7O6/c1-9(6-18-8-14-13(17-18)20(24)25)15-16-12(21)7-26-11-4-2-10(3-5-11)19(22)23/h2-5,8H,6-7H2,1H3,(H,16,21)
InChIKeyOJDHHPUKEZCRHG-UHFFFAOYSA-N
MW363.29 g/mol
LogP0.67
Rot. Bonds8

About 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide

2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (PubChem CID 3278643) has the molecular formula C13H13N7O6 and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
PubChem CID3278643
Molecular FormulaC13H13N7O6
Molecular Weight363.29 g/mol
Exact Mass363.09
IUPAC Name2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N7O6/c1-9(6-18-8-14-13(17-18)20(24)25)15-16-12(21)7-26-11-4-2-10(3-5-11)19(22)23/h2-5,8H,6-7H2,1H3,(H,16,21)
InChIKeyOJDHHPUKEZCRHG-UHFFFAOYSA-N
XLogP0.67
TPSA167.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
CID 6303006
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
2-iodo-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 1219191
N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
5-bromo-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]furan-2-carboxamide
CID 6379703
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609
N-[1-(4-aminophenyl)ethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 909337
2-(4-nitrophenoxy)-N-(propylideneamino)acetamide
CID 4617733
2-(4-tert-butylphenoxy)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6368206
2-(4-chlorophenyl)sulfanyl-5-nitro-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 6161256
4-chloro-2-hydroxy-N-[(Z)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5396965
N-(4-ethoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 39916547

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (CID 3278643) is 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is CC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The InChIKey is OJDHHPUKEZCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O6/c1-9(6-18-8-14-13(17-18)20(24)25)15-16-12(21)7-26-11-4-2-10(3-5-11)19(22)23/h2-5,8H,6-7H2,1H3,(H,16,21).
What are the key properties of 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide has a molecular weight of 363.29 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 3278643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).