5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene

C22H19Br2F2N5O4 — CID 162100271

IUPAC5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene
SMILESCc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc2c1nnn2C.Cc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H8BrN3.C7H5BrFNO2.C7H6FNO2/c1-5-6(9)3-4-7-8(5)10-11-12(7)2;1-4-5(8)2-3-6(9)7(4)10(11)12;1-5-3-2-4-6(8)7(5)9(10)11/h3-4H,1-2H3;2-3H,1H3;2-4H,1H3
InChIKeyZEUCJISSBPMRSH-UHFFFAOYSA-N
MW615.23 g/mol
LogP6.89
Rot. Bonds2

About 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene

5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene (PubChem CID 162100271) has the molecular formula C22H19Br2F2N5O4 and a molecular weight of 615.23 g/mol. Its IUPAC name is 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene
PubChem CID162100271
Molecular FormulaC22H19Br2F2N5O4
Molecular Weight615.23 g/mol
Exact Mass612.98
IUPAC Name5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene
SMILESCc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc2c1nnn2C.Cc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C8H8BrN3.C7H5BrFNO2.C7H6FNO2/c1-5-6(9)3-4-7-8(5)10-11-12(7)2;1-4-5(8)2-3-6(9)7(4)10(11)12;1-5-3-2-4-6(8)7(5)9(10)11/h3-4H,1-2H3;2-3H,1H3;2-4H,1H3
InChIKeyZEUCJISSBPMRSH-UHFFFAOYSA-N
XLogP6.89
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.23
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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CID 130807356
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CID 62690850
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
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CID 118807842
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CID 55200757

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene?
The IUPAC name of 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene (CID 162100271) is 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene.
What is the SMILES notation for 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene?
The canonical SMILES for 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene is Cc1c(Br)ccc(F)c1[N+](=O)[O-].Cc1c(Br)ccc2c1nnn2C.Cc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene?
The InChIKey is ZEUCJISSBPMRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3.C7H5BrFNO2.C7H6FNO2/c1-5-6(9)3-4-7-8(5)10-11-12(7)2;1-4-5(8)2-3-6(9)7(4)10(11)12;1-5-3-2-4-6(8)7(5)9(10)11/h3-4H,1-2H3;2-3H,1H3;2-4H,1H3.
What are the key properties of 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene?
5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene has a molecular weight of 615.23 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,4-dimethylbenzotriazole;1-bromo-4-fluoro-2-methyl-3-nitrobenzene;1-fluoro-3-methyl-2-nitrobenzene is sourced from PubChem (CID 162100271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).