1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile

C10H4BrFN4O2 — CID 116739747

IUPAC1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile
SMILESN#Cc1nccn1-c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H4BrFN4O2/c11-6-3-8(9(16(17)18)4-7(6)12)15-2-1-14-10(15)5-13/h1-4H
InChIKeyMQYSVYBFHMUFKR-UHFFFAOYSA-N
MW311.07 g/mol
LogP2.55
Rot. Bonds2

About 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile

1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile (PubChem CID 116739747) has the molecular formula C10H4BrFN4O2 and a molecular weight of 311.07 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile
PubChem CID116739747
Molecular FormulaC10H4BrFN4O2
Molecular Weight311.07 g/mol
Exact Mass309.95
IUPAC Name1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile
SMILESN#Cc1nccn1-c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H4BrFN4O2/c11-6-3-8(9(16(17)18)4-7(6)12)15-2-1-14-10(15)5-13/h1-4H
InChIKeyMQYSVYBFHMUFKR-UHFFFAOYSA-N
XLogP2.55
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.07
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,5-difluoro-2-nitrophenyl)imidazole-2-carbonitrile
CID 115509936
1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole
CID 66109556
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-4-carboxylic acid
CID 116739681
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391
1-(3-chloro-5-nitro-2-pyridinyl)imidazole-2-carbonitrile
CID 114046960
2-bromo-6-(2-cyanoimidazol-1-yl)benzoic acid
CID 114888528
1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945020
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
8-(5-bromo-4-fluoro-2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 116736719
5-bromo-4-fluoro-2-nitro-N-(2,2,2-trifluoroethyl)aniline
CID 116736900
N-(5-bromo-4-fluoro-2-nitrophenyl)formamide
CID 168651397
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile?
The IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile (CID 116739747) is 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile is N#Cc1nccn1-c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile?
The InChIKey is MQYSVYBFHMUFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrFN4O2/c11-6-3-8(9(16(17)18)4-7(6)12)15-2-1-14-10(15)5-13/h1-4H.
What are the key properties of 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile?
1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile has a molecular weight of 311.07 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-nitrophenyl)imidazole-2-carbonitrile is sourced from PubChem (CID 116739747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).