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

C11H7FN4O3 — CID 168545035

IUPAC2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
SMILESCOc1cc([N+](=O)[O-])c(NC=C(C#N)C#N)cc1F
InChIInChI=1S/C11H7FN4O3/c1-19-11-3-10(16(17)18)9(2-8(11)12)15-6-7(4-13)5-14/h2-3,6,15H,1H3
InChIKeyPTQJEPSKYQMZFX-UHFFFAOYSA-N
MW262.20 g/mol
LogP2.09
Rot. Bonds4

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

2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile (PubChem CID 168545035) has the molecular formula C11H7FN4O3 and a molecular weight of 262.20 g/mol. Its IUPAC name is 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
PubChem CID168545035
Molecular FormulaC11H7FN4O3
Molecular Weight262.20 g/mol
Exact Mass262.05
IUPAC Name2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile
SMILESCOc1cc([N+](=O)[O-])c(NC=C(C#N)C#N)cc1F
InChIInChI=1S/C11H7FN4O3/c1-19-11-3-10(16(17)18)9(2-8(11)12)15-6-7(4-13)5-14/h2-3,6,15H,1H3
InChIKeyPTQJEPSKYQMZFX-UHFFFAOYSA-N
XLogP2.09
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-4-methoxy-2-nitrophenyl)hydrazinylidene]propanedinitrile
CID 169341455
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
2-[(2-chloro-5-fluoro-4-nitroanilino)methylidene]propanedinitrile
CID 168543453
N-(5-fluoro-2-methoxy-4-nitrophenyl)formamide
CID 168650974
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
2-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]-3-methylbutanoic acid
CID 65226849
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
N-(5-fluoro-4-methoxy-2-nitrophenyl)-4-methylbenzenesulfonamide
CID 169373058
N-(5-fluoro-4-methoxy-2-nitrophenyl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 126828969
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile (CID 168545035) is 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile is COc1cc([N+](=O)[O-])c(NC=C(C#N)C#N)cc1F.
What is the InChIKey of 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile?
The InChIKey is PTQJEPSKYQMZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O3/c1-19-11-3-10(16(17)18)9(2-8(11)12)15-6-7(4-13)5-14/h2-3,6,15H,1H3.
What are the key properties of 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile?
2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile has a molecular weight of 262.20 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-methoxy-2-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).