4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate

C14H8ClFN3O4- — CID 6894541

IUPAC4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
SMILESO=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(F)cc1
InChIInChI=1S/C14H9ClFN3O4/c15-10-5-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-1-3-11(16)4-2-8/h1-7,20H,(H,18,21)/p-1/b17-7+
InChIKeyYCEDGBMAQVJLRG-REZTVBANSA-M
MW336.69 g/mol
LogP2.22
Rot. Bonds4

About 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate

4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 6894541) has the molecular formula C14H8ClFN3O4- and a molecular weight of 336.69 g/mol. Its IUPAC name is 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
PubChem CID6894541
Molecular FormulaC14H8ClFN3O4-
Molecular Weight336.69 g/mol
Exact Mass336.02
IUPAC Name4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
SMILESO=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(F)cc1
InChIInChI=1S/C14H9ClFN3O4/c15-10-5-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-1-3-11(16)4-2-8/h1-7,20H,(H,18,21)/p-1/b17-7+
InChIKeyYCEDGBMAQVJLRG-REZTVBANSA-M
XLogP2.22
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 52.22
H-Bond Donors ≤ 51
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 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate (CID 6894541) is 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate is O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is YCEDGBMAQVJLRG-REZTVBANSA-M. The full InChI is InChI=1S/C14H9ClFN3O4/c15-10-5-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-1-3-11(16)4-2-8/h1-7,20H,(H,18,21)/p-1/b17-7+.
What are the key properties of 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate?
4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 336.69 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-[(4-fluorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 6894541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).