2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine

C8H7ClFN5O2 — CID 168591046

IUPAC2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C8H7ClFN5O2/c9-5-2-6(10)4(1-7(5)15(16)17)3-13-14-8(11)12/h1-3H,(H4,11,12,14)
InChIKeyKSQRTSBNWKLOEU-UHFFFAOYSA-N
MW259.63 g/mol
LogP0.99
Rot. Bonds3

About 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine

2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine (PubChem CID 168591046) has the molecular formula C8H7ClFN5O2 and a molecular weight of 259.63 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine
PubChem CID168591046
Molecular FormulaC8H7ClFN5O2
Molecular Weight259.63 g/mol
Exact Mass259.03
IUPAC Name2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine
SMILESNC(N)=NN=Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C8H7ClFN5O2/c9-5-2-6(10)4(1-7(5)15(16)17)3-13-14-8(11)12/h1-3H,(H4,11,12,14)
InChIKeyKSQRTSBNWKLOEU-UHFFFAOYSA-N
XLogP0.99
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.63
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarboximidamide, 2-((4-chloro-3-nitrophenyl)methylene)-
CID 9560225
5-amino-1-({4-chloro-3-nitrobenzylidene}amino)-1H-tetraazole
CID 5455832
4-Chloro-3-nitrobenzaldehyde oxime
CID 9632460
(E)-1-(4-Chloro-3-nitrophenyl)-N-(3-chloro-4-fluorophenyl)methanimine
CID 758991
1-[(E)-(4-chloro-3-nitro-phenyl)methyleneamino]-3-hydroxy-guanidine
CID 9578799
2-[(E)-(3-nitrophenyl)methylideneamino]guanidine;hydrochloride
CID 44118332
(4-Chloro-3-fluoro-5-nitrophenyl)methanamine hydrochloride
CID 134691094
N-(4-chloro-3-nitrobenzylidene)-3-fluoro-4-methylaniline
CID 794931
N-[(E)-(4-chloro-3-nitrophenyl)methylidene]-2-fluoro-5-nitroaniline
CID 2243683
2-Chloro-5-hydroxyiminomethylnitrobenzene
CID 3715063
2-[(E)-(2-fluoro-5-nitrophenyl)methylideneamino]guanidine
CID 9878955
2-[(4-Fluoro-3-nitrophenyl)methylideneamino]guanidine
CID 66841652

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine (CID 168591046) is 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine is NC(N)=NN=Cc1cc([N+](=O)[O-])c(Cl)cc1F.
What is the InChIKey of 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine?
The InChIKey is KSQRTSBNWKLOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFN5O2/c9-5-2-6(10)4(1-7(5)15(16)17)3-13-14-8(11)12/h1-3H,(H4,11,12,14).
What are the key properties of 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine?
2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine has a molecular weight of 259.63 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluoro-5-nitrophenyl)methylideneamino]guanidine is sourced from PubChem (CID 168591046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).