3-bromophenol;1,3-dinitrobenzene

C12H9BrN2O5 — CID 174334115

IUPAC3-bromophenol;1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1.Oc1cccc(Br)c1
InChIInChI=1S/C6H5BrO.C6H4N2O4/c7-5-2-1-3-6(8)4-5;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,8H;1-4H
InChIKeyFHOTVRVSTBPNNP-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.66
Rot. Bonds2

About 3-bromophenol;1,3-dinitrobenzene

3-bromophenol;1,3-dinitrobenzene (PubChem CID 174334115) has the molecular formula C12H9BrN2O5 and a molecular weight of 341.12 g/mol. Its IUPAC name is 3-bromophenol;1,3-dinitrobenzene.

Molecular Properties

Compound Name3-bromophenol;1,3-dinitrobenzene
PubChem CID174334115
Molecular FormulaC12H9BrN2O5
Molecular Weight341.12 g/mol
Exact Mass339.97
IUPAC Name3-bromophenol;1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1.Oc1cccc(Br)c1
InChIInChI=1S/C6H5BrO.C6H4N2O4/c7-5-2-1-3-6(8)4-5;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,8H;1-4H
InChIKeyFHOTVRVSTBPNNP-UHFFFAOYSA-N
XLogP3.66
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.66
H-Bond Donors ≤ 51
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

1-bromo-3-nitrobenzene;zinc
CID 159421870
1,3-dinitrobenzene;3-methoxyphenol
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CID 15743438
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
CID 174796132
CID 174796132
N'-[3-(3-bromophenyl)propanoyl]-3-nitrobenzohydrazide
CID 78774211
5-bromo-2-fluoro-N'-(3-nitrobenzoyl)benzohydrazide
CID 9333738
[[(3-bromophenyl)-(3-nitrophenyl)methylidene]amino]thiourea
CID 74411432

Frequently Asked Questions

What is the IUPAC name of 3-bromophenol;1,3-dinitrobenzene?
The IUPAC name of 3-bromophenol;1,3-dinitrobenzene (CID 174334115) is 3-bromophenol;1,3-dinitrobenzene.
What is the SMILES notation for 3-bromophenol;1,3-dinitrobenzene?
The canonical SMILES for 3-bromophenol;1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1.Oc1cccc(Br)c1.
What is the InChIKey of 3-bromophenol;1,3-dinitrobenzene?
The InChIKey is FHOTVRVSTBPNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO.C6H4N2O4/c7-5-2-1-3-6(8)4-5;9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,8H;1-4H.
What are the key properties of 3-bromophenol;1,3-dinitrobenzene?
3-bromophenol;1,3-dinitrobenzene has a molecular weight of 341.12 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromophenol;1,3-dinitrobenzene is sourced from PubChem (CID 174334115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).