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

C11H3ClFN5O2 — CID 115945020

IUPAC1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2cc(F)c(Cl)cc2[N+](=O)[O-])c1C#N
InChIInChI=1S/C11H3ClFN5O2/c12-6-1-10(18(19)20)9(2-7(6)13)17-5-16-8(3-14)11(17)4-15/h1-2,5H
InChIKeyVUWBPMMCFOFRSK-UHFFFAOYSA-N
MW291.63 g/mol
LogP2.32
Rot. Bonds2

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

1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile (PubChem CID 115945020) has the molecular formula C11H3ClFN5O2 and a molecular weight of 291.63 g/mol. Its IUPAC name is 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
PubChem CID115945020
Molecular FormulaC11H3ClFN5O2
Molecular Weight291.63 g/mol
Exact Mass291.00
IUPAC Name1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2cc(F)c(Cl)cc2[N+](=O)[O-])c1C#N
InChIInChI=1S/C11H3ClFN5O2/c12-6-1-10(18(19)20)9(2-7(6)13)17-5-16-8(3-14)11(17)4-15/h1-2,5H
InChIKeyVUWBPMMCFOFRSK-UHFFFAOYSA-N
XLogP2.32
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.63
LogP ≤ 52.32
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-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391
1-(2-amino-5-chloro-4-fluorophenyl)imidazole-4,5-dicarbonitrile
CID 114089127
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-chloro-5-fluoro-2-nitrophenyl)imidazole
CID 66076916
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
1-(3-chloro-4-pyridinyl)imidazole-4,5-dicarbonitrile
CID 112595880
1-(5-fluoropyrimidin-2-yl)imidazole-4,5-dicarbonitrile
CID 104606645
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
1-[2-cyano-4-(trifluoromethyl)phenyl]imidazole-4,5-dicarbonitrile
CID 115944700
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile (CID 115945020) is 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(-c2cc(F)c(Cl)cc2[N+](=O)[O-])c1C#N.
What is the InChIKey of 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The InChIKey is VUWBPMMCFOFRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3ClFN5O2/c12-6-1-10(18(19)20)9(2-7(6)13)17-5-16-8(3-14)11(17)4-15/h1-2,5H.
What are the key properties of 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile has a molecular weight of 291.63 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115945020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).