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

C16H13FN4O5 — CID 126364958

IUPAC2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(CNc1ccc(F)cc1)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13FN4O5/c17-11-1-3-12(4-2-11)18-8-16(22)20-19-7-10-5-14-15(26-9-25-14)6-13(10)21(23)24/h1-7,18H,8-9H2,(H,20,22)/b19-7-
InChIKeyOJBWIGHZPCBCAG-GXHLCREISA-N
MW360.30 g/mol
LogP2.02
Rot. Bonds6

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

2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 126364958) has the molecular formula C16H13FN4O5 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID126364958
Molecular FormulaC16H13FN4O5
Molecular Weight360.30 g/mol
Exact Mass360.09
IUPAC Name2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(CNc1ccc(F)cc1)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C16H13FN4O5/c17-11-1-3-12(4-2-11)18-8-16(22)20-19-7-10-5-14-15(26-9-25-14)6-13(10)21(23)24/h1-7,18H,8-9H2,(H,20,22)/b19-7-
InChIKeyOJBWIGHZPCBCAG-GXHLCREISA-N
XLogP2.02
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 126364958) is 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(CNc1ccc(F)cc1)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is OJBWIGHZPCBCAG-GXHLCREISA-N. The full InChI is InChI=1S/C16H13FN4O5/c17-11-1-3-12(4-2-11)18-8-16(22)20-19-7-10-5-14-15(26-9-25-14)6-13(10)21(23)24/h1-7,18H,8-9H2,(H,20,22)/b19-7-.
What are the key properties of 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 360.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 126364958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).