5-bromo-4,6-dinitro-2,3-dihydro-1H-indene

C9H7BrN2O4 — CID 12887052

IUPAC5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1Br)CCC2
InChIInChI=1S/C9H7BrN2O4/c10-8-7(11(13)14)4-5-2-1-3-6(5)9(8)12(15)16/h4H,1-3H2
InChIKeyFZGKIBDZGMTQEZ-UHFFFAOYSA-N
MW287.07 g/mol
LogP2.75
Rot. Bonds2

About 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene

5-bromo-4,6-dinitro-2,3-dihydro-1H-indene (PubChem CID 12887052) has the molecular formula C9H7BrN2O4 and a molecular weight of 287.07 g/mol. Its IUPAC name is 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
PubChem CID12887052
Molecular FormulaC9H7BrN2O4
Molecular Weight287.07 g/mol
Exact Mass285.96
IUPAC Name5-bromo-4,6-dinitro-2,3-dihydro-1H-indene
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1Br)CCC2
InChIInChI=1S/C9H7BrN2O4/c10-8-7(11(13)14)4-5-2-1-3-6(5)9(8)12(15)16/h4H,1-3H2
InChIKeyFZGKIBDZGMTQEZ-UHFFFAOYSA-N
XLogP2.75
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.07
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
N-(6-bromo-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 146380434
4-nitro-7,8-dihydro-6H-cyclopenta[e]isoindole-1,3-dione
CID 118309693
8-nitrospiro[2,3,5,6-tetrahydro-1H-s-indacene-7,1'-cyclopropane]
CID 162394434
3-bromo-4-nitrobicyclo[4.2.0]octa-1,3,5-triene
CID 130836892
(4-nitro-1,2,3,5,6,7-hexahydro-s-indacen-2-yl)methanol
CID 162394396
6-methyl-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 12835978
4-bromo-5,7-difluoro-6-nitro-2,3-dihydro-1H-indene
CID 177310688
2-(6-methyl-4-nitro-2,3-dihydro-1H-inden-5-yl)acetamide
CID 175837060
8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one;3,5,6,7-tetrahydro-2H-s-indacen-1-one
CID 167700883
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 140896354
(1-bromo-3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl) thiophene-2-carboxylate
CID 1292550

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene?
The IUPAC name of 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene (CID 12887052) is 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene.
What is the SMILES notation for 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene?
The canonical SMILES for 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1Br)CCC2.
What is the InChIKey of 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene?
The InChIKey is FZGKIBDZGMTQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O4/c10-8-7(11(13)14)4-5-2-1-3-6(5)9(8)12(15)16/h4H,1-3H2.
What are the key properties of 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene?
5-bromo-4,6-dinitro-2,3-dihydro-1H-indene has a molecular weight of 287.07 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dinitro-2,3-dihydro-1H-indene is sourced from PubChem (CID 12887052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).