[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate

C14H10FN3O4 — CID 5332730

IUPAC[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate
SMILESN/C(=N\OC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17)
InChIKeyYTNIODYVNHTETN-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.21
Rot. Bonds4

About [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate (PubChem CID 5332730) has the molecular formula C14H10FN3O4 and a molecular weight of 303.25 g/mol. Its IUPAC name is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate
PubChem CID5332730
Molecular FormulaC14H10FN3O4
Molecular Weight303.25 g/mol
Exact Mass303.07
IUPAC Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate
SMILESN/C(=N\OC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17)
InChIKeyYTNIODYVNHTETN-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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Related Compounds

CID 5332695
CID 5332695
CID 5348240
CID 5348240
CID 5338744
CID 5338744
CID 5338713
CID 5338713
CID 885308
CID 885308
CID 885433
CID 885433
CID 2304812
CID 2304812
CID 2337752
CID 2337752
CID 5338763
CID 5338763
CID 5455714
CID 5455714
CID 5332754
CID 5332754
CID 9586219
CID 9586219

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate?
The IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate (CID 5332730) is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate.
What is the SMILES notation for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate?
The canonical SMILES for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate is N/C(=N\OC(=O)c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate?
The InChIKey is YTNIODYVNHTETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O4/c15-11-6-4-9(5-7-11)14(19)22-17-13(16)10-2-1-3-12(8-10)18(20)21/h1-8H,(H2,16,17).
What are the key properties of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-fluorobenzoate?
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 4-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] 4-fluorobenzoate is sourced from PubChem (CID 5332730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).