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

C10H4ClFN4O2 — CID 168543453

IUPAC2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H4ClFN4O2/c11-7-1-10(16(17)18)8(12)2-9(7)15-5-6(3-13)4-14/h1-2,5,15H
InChIKeyYFMLBLDBYYXQDZ-UHFFFAOYSA-N
MW266.62 g/mol
LogP2.73
Rot. Bonds3

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

2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile (PubChem CID 168543453) has the molecular formula C10H4ClFN4O2 and a molecular weight of 266.62 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
PubChem CID168543453
Molecular FormulaC10H4ClFN4O2
Molecular Weight266.62 g/mol
Exact Mass266.00
IUPAC Name2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)c([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H4ClFN4O2/c11-7-1-10(16(17)18)8(12)2-9(7)15-5-6(3-13)4-14/h1-2,5,15H
InChIKeyYFMLBLDBYYXQDZ-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-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
CID 168545035
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
2-[(2,4-dichloro-6-nitroanilino)methylidene]propanedinitrile
CID 168541480
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
2-[(2-chloro-5-fluoroanilino)methylidene]propanedinitrile
CID 168511631
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
N-(2-chloro-4-fluoro-5-nitrophenyl)acetamide
CID 18365929
2-[(4-bromo-2-chloro-5-cyanoanilino)methylidene]propanedinitrile
CID 168541856
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile (CID 168543453) is 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(F)c([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile?
The InChIKey is YFMLBLDBYYXQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN4O2/c11-7-1-10(16(17)18)8(12)2-9(7)15-5-6(3-13)4-14/h1-2,5,15H.
What are the key properties of 2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile?
2-[(2-chloro-5-fluoro-4-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-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).