4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene

C9H6BrF2NO2 — CID 177310688

IUPAC4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1c(F)c(Br)c2c(c1F)CCC2
InChIInChI=1S/C9H6BrF2NO2/c10-6-4-2-1-3-5(4)7(11)9(8(6)12)13(14)15/h1-3H2
InChIKeyHFQRXCQRFMJGEI-UHFFFAOYSA-N
MW278.05 g/mol
LogP3.12
Rot. Bonds1

About 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene

4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene (PubChem CID 177310688) has the molecular formula C9H6BrF2NO2 and a molecular weight of 278.05 g/mol. Its IUPAC name is 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene
PubChem CID177310688
Molecular FormulaC9H6BrF2NO2
Molecular Weight278.05 g/mol
Exact Mass276.95
IUPAC Name4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1c(F)c(Br)c2c(c1F)CCC2
InChIInChI=1S/C9H6BrF2NO2/c10-6-4-2-1-3-5(4)7(11)9(8(6)12)13(14)15/h1-3H2
InChIKeyHFQRXCQRFMJGEI-UHFFFAOYSA-N
XLogP3.12
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene?
The IUPAC name of 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene (CID 177310688) is 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene?
The canonical SMILES for 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene is O=[N+]([O-])c1c(F)c(Br)c2c(c1F)CCC2.
What is the InChIKey of 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene?
The InChIKey is HFQRXCQRFMJGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO2/c10-6-4-2-1-3-5(4)7(11)9(8(6)12)13(14)15/h1-3H2.
What are the key properties of 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene?
4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene has a molecular weight of 278.05 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene is sourced from PubChem (CID 177310688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).