2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

C12H12ClN7O4 — CID 5499424

IUPAC2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)COc1ccccc1Cl
InChIInChI=1S/C12H12ClN7O4/c1-8(6-19-17-12(16-18-19)20(22)23)14-15-11(21)7-24-10-5-3-2-4-9(10)13/h2-5H,6-7H2,1H3,(H,15,21)/b14-8+
InChIKeyHWQUSGXJINBZNX-RIYZIHGNSA-N
MW353.73 g/mol
LogP0.81
Rot. Bonds7

About 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (PubChem CID 5499424) has the molecular formula C12H12ClN7O4 and a molecular weight of 353.73 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
PubChem CID5499424
Molecular FormulaC12H12ClN7O4
Molecular Weight353.73 g/mol
Exact Mass353.06
IUPAC Name2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
SMILESC/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)COc1ccccc1Cl
InChIInChI=1S/C12H12ClN7O4/c1-8(6-19-17-12(16-18-19)20(22)23)14-15-11(21)7-24-10-5-3-2-4-9(10)13/h2-5H,6-7H2,1H3,(H,15,21)/b14-8+
InChIKeyHWQUSGXJINBZNX-RIYZIHGNSA-N
XLogP0.81
TPSA137.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.73
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (CID 5499424) is 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)COc1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
The InChIKey is HWQUSGXJINBZNX-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H12ClN7O4/c1-8(6-19-17-12(16-18-19)20(22)23)14-15-11(21)7-24-10-5-3-2-4-9(10)13/h2-5H,6-7H2,1H3,(H,15,21)/b14-8+.
What are the key properties of 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?
2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide has a molecular weight of 353.73 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 5499424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).