2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene

C21H16BrNO2 — CID 130288813

IUPAC2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Br)ccc3[N+](=O)[O-])cc21
InChIInChI=1S/C21H16BrNO2/c1-21(2)18-6-4-3-5-15(18)16-9-7-13(11-19(16)21)17-12-14(22)8-10-20(17)23(24)25/h3-12H,1-2H3
InChIKeyOPDKUTBOCCACGE-UHFFFAOYSA-N
MW394.27 g/mol
LogP6.33
Rot. Bonds2

About 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene

2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene (PubChem CID 130288813) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene
PubChem CID130288813
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC Name2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Br)ccc3[N+](=O)[O-])cc21
InChIInChI=1S/C21H16BrNO2/c1-21(2)18-6-4-3-5-15(18)16-9-7-13(11-19(16)21)17-12-14(22)8-10-20(17)23(24)25/h3-12H,1-2H3
InChIKeyOPDKUTBOCCACGE-UHFFFAOYSA-N
XLogP6.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(4-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 58501439
2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
4-bromo-1-nitro-2-(4-phenylphenyl)benzene
CID 144601418
11-(5-bromo-2-nitrophenyl)-8,8-dimethyl-1-azatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene
CID 90177174
2-bromo-6,6,12,12-tetramethyl-8-(2-phenylphenyl)indeno[1,2-b]fluorene
CID 86722507
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
2-[3,5-bis[7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-7-[7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 101336380
2,7-bis[3,5-bis[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]phenyl]-9,9-dimethylfluorene
CID 58881238
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
11,11-dimethyl-3-(2-nitrophenyl)benzo[a]fluorene
CID 126621942
2-bromo-9,9-bis(9,9-dimethylfluoren-2-yl)fluorene
CID 118245876

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene?
The IUPAC name of 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene (CID 130288813) is 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene.
What is the SMILES notation for 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene?
The canonical SMILES for 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene is CC1(C)c2ccccc2-c2ccc(-c3cc(Br)ccc3[N+](=O)[O-])cc21.
What is the InChIKey of 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene?
The InChIKey is OPDKUTBOCCACGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrNO2/c1-21(2)18-6-4-3-5-15(18)16-9-7-13(11-19(16)21)17-12-14(22)8-10-20(17)23(24)25/h3-12H,1-2H3.
What are the key properties of 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene?
2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene has a molecular weight of 394.27 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-nitrophenyl)-9,9-dimethylfluorene is sourced from PubChem (CID 130288813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).