3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

C16H13FN4O4 — CID 6868766

IUPAC3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN4O4/c17-13-5-2-4-12(8-13)16(23)18-10-15(22)20-19-9-11-3-1-6-14(7-11)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)/b19-9+
InChIKeyVLESWIDJPTUQSE-DJKKODMXSA-N
MW344.30 g/mol
LogP1.61
Rot. Bonds6

About 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide

3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (PubChem CID 6868766) has the molecular formula C16H13FN4O4 and a molecular weight of 344.30 g/mol. Its IUPAC name is 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
PubChem CID6868766
Molecular FormulaC16H13FN4O4
Molecular Weight344.30 g/mol
Exact Mass344.09
IUPAC Name3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13FN4O4/c17-13-5-2-4-12(8-13)16(23)18-10-15(22)20-19-9-11-3-1-6-14(7-11)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)/b19-9+
InChIKeyVLESWIDJPTUQSE-DJKKODMXSA-N
XLogP1.61
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide (CID 6868766) is 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
The InChIKey is VLESWIDJPTUQSE-DJKKODMXSA-N. The full InChI is InChI=1S/C16H13FN4O4/c17-13-5-2-4-12(8-13)16(23)18-10-15(22)20-19-9-11-3-1-6-14(7-11)21(24)25/h1-9H,10H2,(H,18,23)(H,20,22)/b19-9+.
What are the key properties of 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide?
3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide has a molecular weight of 344.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 6868766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).