2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile

C10H4ClFN4O2 — CID 168541224

IUPAC2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H4ClFN4O2/c11-7-1-9(15-5-6(3-13)4-14)10(16(17)18)2-8(7)12/h1-2,5,15H
InChIKeyFBLLQQZZKUJSIG-UHFFFAOYSA-N
MW266.62 g/mol
LogP2.73
Rot. Bonds3

About 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile

2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile (PubChem CID 168541224) has the molecular formula C10H4ClFN4O2 and a molecular weight of 266.62 g/mol. Its IUPAC name is 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
PubChem CID168541224
Molecular FormulaC10H4ClFN4O2
Molecular Weight266.62 g/mol
Exact Mass266.00
IUPAC Name2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H4ClFN4O2/c11-7-1-9(15-5-6(3-13)4-14)10(16(17)18)2-8(7)12/h1-2,5,15H
InChIKeyFBLLQQZZKUJSIG-UHFFFAOYSA-N
XLogP2.73
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
CID 168545035
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
2-[(4-chloro-2-nitroanilino)methylidene]propanedioic acid
CID 19592943
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
CID 106429966

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile (CID 168541224) is 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile?
The InChIKey is FBLLQQZZKUJSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN4O2/c11-7-1-9(15-5-6(3-13)4-14)10(16(17)18)2-8(7)12/h1-2,5,15H.
What are the key properties of 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile?
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile has a molecular weight of 266.62 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168541224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).