5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole

C14H9BrF2N2O2 — CID 133471710

IUPAC5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole
SMILESO=[N+]([O-])c1cc(F)c(N2Cc3ccc(Br)cc3C2)c(F)c1
InChIInChI=1S/C14H9BrF2N2O2/c15-10-2-1-8-6-18(7-9(8)3-10)14-12(16)4-11(19(20)21)5-13(14)17/h1-5H,6-7H2
InChIKeyCPVAVTSRIHEKEH-UHFFFAOYSA-N
MW355.14 g/mol
LogP4.16
Rot. Bonds2

About 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole

5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole (PubChem CID 133471710) has the molecular formula C14H9BrF2N2O2 and a molecular weight of 355.14 g/mol. Its IUPAC name is 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole
PubChem CID133471710
Molecular FormulaC14H9BrF2N2O2
Molecular Weight355.14 g/mol
Exact Mass353.98
IUPAC Name5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole
SMILESO=[N+]([O-])c1cc(F)c(N2Cc3ccc(Br)cc3C2)c(F)c1
InChIInChI=1S/C14H9BrF2N2O2/c15-10-2-1-8-6-18(7-9(8)3-10)14-12(16)4-11(19(20)21)5-13(14)17/h1-5H,6-7H2
InChIKeyCPVAVTSRIHEKEH-UHFFFAOYSA-N
XLogP4.16
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.14
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-3-(2,6-difluoro-4-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-ol
CID 59996355
(3R,5R)-1-(2,6-difluoro-4-nitrophenyl)-3,5-dimethylpiperidine
CID 124560155
2-(5-bromo-1,3-dihydroisoindol-2-yl)-5-nitropyrimidin-4-amine
CID 133471701
1-(2,6-difluoro-4-nitrophenyl)pyrrolidin-3-ol
CID 58296081
1-(2,6-difluoro-4-nitrophenyl)-4-ethoxy-1,4-azaphosphinane
CID 91137812
1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
3-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 133328156
3,5-difluoro-4-(2,2,3,3,5,5,6,6-octadeuteriothiomorpholin-4-yl)aniline;2,2,3,3,5,5,6,6-octadeuterio-4-(2,6-difluoro-4-nitrophenyl)thiomorpholine
CID 159810906
5-nitro-1,3-dihydroisoindole-2-sulfonyl fluoride
CID 154880726
4-[4-(2,6-difluoro-4-nitrophenyl)piperazin-1-yl]-2-methylpyrimidine
CID 133458589
2-bromo-N,N,6-trifluoro-4-nitroaniline
CID 88812317
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole?
The IUPAC name of 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole (CID 133471710) is 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole.
What is the SMILES notation for 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole?
The canonical SMILES for 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole is O=[N+]([O-])c1cc(F)c(N2Cc3ccc(Br)cc3C2)c(F)c1.
What is the InChIKey of 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole?
The InChIKey is CPVAVTSRIHEKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2O2/c15-10-2-1-8-6-18(7-9(8)3-10)14-12(16)4-11(19(20)21)5-13(14)17/h1-5H,6-7H2.
What are the key properties of 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole?
5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole has a molecular weight of 355.14 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,6-difluoro-4-nitrophenyl)-1,3-dihydroisoindole is sourced from PubChem (CID 133471710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).