5,6-dibromo-2,4-dinitro-1H-indol-3-ol

C8H3Br2N3O5 — CID 23354069

IUPAC5,6-dibromo-2,4-dinitro-1H-indol-3-ol
SMILESO=[N+]([O-])c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2c1O
InChIInChI=1S/C8H3Br2N3O5/c9-2-1-3-4(6(5(2)10)12(15)16)7(14)8(11-3)13(17)18/h1,11,14H
InChIKeyIXMMBRGXTLMCIY-UHFFFAOYSA-N
MW380.94 g/mol
LogP3.21
Rot. Bonds2

About 5,6-dibromo-2,4-dinitro-1H-indol-3-ol

5,6-dibromo-2,4-dinitro-1H-indol-3-ol (PubChem CID 23354069) has the molecular formula C8H3Br2N3O5 and a molecular weight of 380.94 g/mol. Its IUPAC name is 5,6-dibromo-2,4-dinitro-1H-indol-3-ol.

Molecular Properties

Compound Name5,6-dibromo-2,4-dinitro-1H-indol-3-ol
PubChem CID23354069
Molecular FormulaC8H3Br2N3O5
Molecular Weight380.94 g/mol
Exact Mass378.84
IUPAC Name5,6-dibromo-2,4-dinitro-1H-indol-3-ol
SMILESO=[N+]([O-])c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2c1O
InChIInChI=1S/C8H3Br2N3O5/c9-2-1-3-4(6(5(2)10)12(15)16)7(14)8(11-3)13(17)18/h1,11,14H
InChIKeyIXMMBRGXTLMCIY-UHFFFAOYSA-N
XLogP3.21
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7,8-dibromo-6-nitro-1H-1,4-benzodiazepine-2,3,5-trione
CID 23354489
6-bromo-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
CID 135854587
5,6-dibromo-2-methyl-4-nitro-1H-benzimidazole
CID 10782983
6,7-dibromo-3,5-dinitro-1H-quinoxalin-2-one
CID 23354320
6-chloro-4-hydroxy-5-nitro-3-nitroso-7-(trifluoromethyl)-1H-quinolin-2-one
CID 135854584
1,2,4-tribromo-3-nitrobenzene
CID 118837685
5,6,7-trichloro-4-hydroxy-3-nitro-1H-quinolin-2-one
CID 54698129
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2-(6,7-dibromo-5-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid
CID 19958598
4,6-dibromo-3-hydroxy-2-nitrobenzoic acid
CID 10593300
5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
CID 23354169
4,5-dibromo-N,N,2-trimethyl-3-nitroaniline
CID 22712331

Frequently Asked Questions

What is the IUPAC name of 5,6-dibromo-2,4-dinitro-1H-indol-3-ol?
The IUPAC name of 5,6-dibromo-2,4-dinitro-1H-indol-3-ol (CID 23354069) is 5,6-dibromo-2,4-dinitro-1H-indol-3-ol.
What is the SMILES notation for 5,6-dibromo-2,4-dinitro-1H-indol-3-ol?
The canonical SMILES for 5,6-dibromo-2,4-dinitro-1H-indol-3-ol is O=[N+]([O-])c1[nH]c2cc(Br)c(Br)c([N+](=O)[O-])c2c1O.
What is the InChIKey of 5,6-dibromo-2,4-dinitro-1H-indol-3-ol?
The InChIKey is IXMMBRGXTLMCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2N3O5/c9-2-1-3-4(6(5(2)10)12(15)16)7(14)8(11-3)13(17)18/h1,11,14H.
What are the key properties of 5,6-dibromo-2,4-dinitro-1H-indol-3-ol?
5,6-dibromo-2,4-dinitro-1H-indol-3-ol has a molecular weight of 380.94 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibromo-2,4-dinitro-1H-indol-3-ol is sourced from PubChem (CID 23354069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).