1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile

C12H6FN5O2 — CID 103594391

IUPAC1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESCc1cc(-n2cnc(C#N)c2C#N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H6FN5O2/c1-7-2-10(11(18(19)20)3-8(7)13)17-6-16-9(4-14)12(17)5-15/h2-3,6H,1H3
InChIKeyWSIZSVFZVANGHB-UHFFFAOYSA-N
MW271.21 g/mol
LogP1.97
Rot. Bonds2

About 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile

1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile (PubChem CID 103594391) has the molecular formula C12H6FN5O2 and a molecular weight of 271.21 g/mol. Its IUPAC name is 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
PubChem CID103594391
Molecular FormulaC12H6FN5O2
Molecular Weight271.21 g/mol
Exact Mass271.05
IUPAC Name1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESCc1cc(-n2cnc(C#N)c2C#N)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H6FN5O2/c1-7-2-10(11(18(19)20)3-8(7)13)17-6-16-9(4-14)12(17)5-15/h2-3,6H,1H3
InChIKeyWSIZSVFZVANGHB-UHFFFAOYSA-N
XLogP1.97
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945020
1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595750
1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945037
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole
CID 103594395
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpyrazole
CID 103594399
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
1-(5-fluoropyrimidin-2-yl)imidazole-4,5-dicarbonitrile
CID 104606645
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
CID 112595426
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
CID 114089127
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile
CID 116739747

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile (CID 103594391) is 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile is Cc1cc(-n2cnc(C#N)c2C#N)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The InChIKey is WSIZSVFZVANGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN5O2/c1-7-2-10(11(18(19)20)3-8(7)13)17-6-16-9(4-14)12(17)5-15/h2-3,6H,1H3.
What are the key properties of 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile has a molecular weight of 271.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 103594391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).