2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C16H12FN3O5 — CID 46804723

IUPAC2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12FN3O5/c17-12-3-1-10(2-4-12)5-16(21)19-18-8-11-6-14-15(25-9-24-14)7-13(11)20(22)23/h1-4,6-8H,5,9H2,(H,19,21)/b18-8+
InChIKeyLIAIZQZCDSKYHJ-QGMBQPNBSA-N
MW345.29 g/mol
LogP2.16
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 46804723) has the molecular formula C16H12FN3O5 and a molecular weight of 345.29 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID46804723
Molecular FormulaC16H12FN3O5
Molecular Weight345.29 g/mol
Exact Mass345.08
IUPAC Name2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H12FN3O5/c17-12-3-1-10(2-4-12)5-16(21)19-18-8-11-6-14-15(25-9-24-14)7-13(11)20(22)23/h1-4,6-8H,5,9H2,(H,19,21)/b18-8+
InChIKeyLIAIZQZCDSKYHJ-QGMBQPNBSA-N
XLogP2.16
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 46804723) is 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is LIAIZQZCDSKYHJ-QGMBQPNBSA-N. The full InChI is InChI=1S/C16H12FN3O5/c17-12-3-1-10(2-4-12)5-16(21)19-18-8-11-6-14-15(25-9-24-14)7-13(11)20(22)23/h1-4,6-8H,5,9H2,(H,19,21)/b18-8+.
What are the key properties of 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 345.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 46804723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).