2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine

C8H8ClFN6O2 — CID 168603454

IUPAC2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H8ClFN6O2/c9-4-1-3(16(17)18)2-5(10)6(4)14-8(13)15-7(11)12/h1-2H,(H6,11,12,13,14,15)
InChIKeyMRMBMHNMWWUKEW-UHFFFAOYSA-N
MW274.64 g/mol
LogP0.61
Rot. Bonds2

About 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine

2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168603454) has the molecular formula C8H8ClFN6O2 and a molecular weight of 274.64 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine
PubChem CID168603454
Molecular FormulaC8H8ClFN6O2
Molecular Weight274.64 g/mol
Exact Mass274.04
IUPAC Name2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N\c1c(F)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H8ClFN6O2/c9-4-1-3(16(17)18)2-5(10)6(4)14-8(13)15-7(11)12/h1-2H,(H6,11,12,13,14,15)
InChIKeyMRMBMHNMWWUKEW-UHFFFAOYSA-N
XLogP0.61
TPSA145.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.64
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(2-bromo-6-methyl-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601595
2-(2-bromo-6-cyano-4-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168605702
1-(diaminomethylidene)-2-(2,6-dichloro-4-methylphenyl)guanidine
CID 21161372
1-(diaminomethylidene)-2-(2,6-difluoro-4-methylphenyl)guanidine
CID 21161438
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
CID 159546994
1-(diaminomethylidene)-2-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]guanidine
CID 168601751
2-(2-bromo-3,4,6-trifluorophenyl)-1-(diaminomethylidene)guanidine
CID 168605685
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
1-(diaminomethylidene)-2-[2-(methylamino)-5-nitrophenyl]guanidine
CID 168601619
2-chloro-N'-(3-fluoro-5-nitrophenyl)ethanimidamide
CID 169366207
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine (CID 168603454) is 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N\c1c(F)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is MRMBMHNMWWUKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN6O2/c9-4-1-3(16(17)18)2-5(10)6(4)14-8(13)15-7(11)12/h1-2H,(H6,11,12,13,14,15).
What are the key properties of 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine?
2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 274.64 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoro-4-nitrophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168603454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).