1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile

C11H3F2N5O2 — CID 115945037

IUPAC1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2c([N+](=O)[O-])ccc(F)c2F)c1C#N
InChIInChI=1S/C11H3F2N5O2/c12-6-1-2-8(18(19)20)11(10(6)13)17-5-16-7(3-14)9(17)4-15/h1-2,5H
InChIKeyLLQQQRKTYXMXAI-UHFFFAOYSA-N
MW275.17 g/mol
LogP1.80
Rot. Bonds2

About 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile

1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile (PubChem CID 115945037) has the molecular formula C11H3F2N5O2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile
PubChem CID115945037
Molecular FormulaC11H3F2N5O2
Molecular Weight275.17 g/mol
Exact Mass275.03
IUPAC Name1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(-c2c([N+](=O)[O-])ccc(F)c2F)c1C#N
InChIInChI=1S/C11H3F2N5O2/c12-6-1-2-8(18(19)20)11(10(6)13)17-5-16-7(3-14)9(17)4-15/h1-2,5H
InChIKeyLLQQQRKTYXMXAI-UHFFFAOYSA-N
XLogP1.80
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 51.80
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-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391
1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945020
1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595750
5-fluoro-8-nitroisoquinoline-1-carbonitrile
CID 82571543
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
1-(2,3-difluoro-6-nitrophenyl)piperidine-4-carbaldehyde
CID 62664325
1-(5-fluoropyrimidin-2-yl)imidazole-4,5-dicarbonitrile
CID 104606645
1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 115945022
4-(4,5-dicyanoimidazol-1-yl)-3-fluorobenzoic acid
CID 112595426
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471499

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile (CID 115945037) is 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(-c2c([N+](=O)[O-])ccc(F)c2F)c1C#N.
What is the InChIKey of 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile?
The InChIKey is LLQQQRKTYXMXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H3F2N5O2/c12-6-1-2-8(18(19)20)11(10(6)13)17-5-16-7(3-14)9(17)4-15/h1-2,5H.
What are the key properties of 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile?
1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile has a molecular weight of 275.17 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115945037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).