[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate

C14H10FN3O4 — CID 5332754

IUPAC[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O4/c15-11-5-1-4-10(7-11)14(19)22-17-13(16)9-3-2-6-12(8-9)18(20)21/h1-8H,(H2,16,17)
InChIKeyPPWIFGLOSBOYQC-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.21
Rot. Bonds4

About [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate (PubChem CID 5332754) has the molecular formula C14H10FN3O4 and a molecular weight of 303.25 g/mol. Its IUPAC name is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate
PubChem CID5332754
Molecular FormulaC14H10FN3O4
Molecular Weight303.25 g/mol
Exact Mass303.07
IUPAC Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate
SMILESN/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O4/c15-11-5-1-4-10(7-11)14(19)22-17-13(16)9-3-2-6-12(8-9)18(20)21/h1-8H,(H2,16,17)
InChIKeyPPWIFGLOSBOYQC-UHFFFAOYSA-N
XLogP2.21
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate?
The IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate (CID 5332754) is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate.
What is the SMILES notation for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate?
The canonical SMILES for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate is N/C(=N\OC(=O)c1cccc(F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate?
The InChIKey is PPWIFGLOSBOYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4/c15-11-5-1-4-10(7-11)14(19)22-17-13(16)9-3-2-6-12(8-9)18(20)21/h1-8H,(H2,16,17).
What are the key properties of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate?
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate has a molecular weight of 303.25 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 3-fluorobenzoate is sourced from PubChem (CID 5332754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).