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

C13H13ClN6O4 — CID 3254987

IUPAC2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C13H13ClN6O4/c1-9(6-19-8-15-13(18-19)20(22)23)16-17-12(21)7-24-11-5-3-2-4-10(11)14/h2-5,8H,6-7H2,1H3,(H,17,21)
InChIKeyDMNBRYAWAZZGRE-UHFFFAOYSA-N
MW352.74 g/mol
LogP1.41
Rot. Bonds7

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

2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (PubChem CID 3254987) has the molecular formula C13H13ClN6O4 and a molecular weight of 352.74 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
PubChem CID3254987
Molecular FormulaC13H13ClN6O4
Molecular Weight352.74 g/mol
Exact Mass352.07
IUPAC Name2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide
SMILESCC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccccc1Cl
InChIInChI=1S/C13H13ClN6O4/c1-9(6-19-8-15-13(18-19)20(22)23)16-17-12(21)7-24-11-5-3-2-4-10(11)14/h2-5,8H,6-7H2,1H3,(H,17,21)
InChIKeyDMNBRYAWAZZGRE-UHFFFAOYSA-N
XLogP1.41
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide (CID 3254987) is 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is CC(Cn1cnc([N+](=O)[O-])n1)=NNC(=O)COc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
The InChIKey is DMNBRYAWAZZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6O4/c1-9(6-19-8-15-13(18-19)20(22)23)16-17-12(21)7-24-11-5-3-2-4-10(11)14/h2-5,8H,6-7H2,1H3,(H,17,21).
What are the key properties of 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide?
2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide has a molecular weight of 352.74 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 3254987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).