benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene

C13H11N3O8 — CID 88762858

IUPACbenzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Oc1ccc(O)cc1
InChIInChI=1S/C7H5N3O6.C6H6O2/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;7-5-1-2-6(8)4-3-5/h2-3H,1H3;1-4,7-8H
InChIKeyZBDQBCMEZLHXSU-UHFFFAOYSA-N
MW337.24 g/mol
LogP2.82
Rot. Bonds3

About benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene

benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene (PubChem CID 88762858) has the molecular formula C13H11N3O8 and a molecular weight of 337.24 g/mol. Its IUPAC name is benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene.

Molecular Properties

Compound Namebenzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
PubChem CID88762858
Molecular FormulaC13H11N3O8
Molecular Weight337.24 g/mol
Exact Mass337.05
IUPAC Namebenzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Oc1ccc(O)cc1
InChIInChI=1S/C7H5N3O6.C6H6O2/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;7-5-1-2-6(8)4-3-5/h2-3H,1H3;1-4,7-8H
InChIKeyZBDQBCMEZLHXSU-UHFFFAOYSA-N
XLogP2.82
TPSA169.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
CID 87639053
4-(2-methyl-4,6-dinitrophenyl)phenol
CID 174957574
bis(4-aminobenzoic acid);2-methyl-1,3,5-trinitrobenzene
CID 139144886
4-nitrophenol
CID 88714583
4-methylphenol;4-nitrophenol
CID 68529378
cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene?
The IUPAC name of benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene (CID 88762858) is benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene.
What is the SMILES notation for benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene?
The canonical SMILES for benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene?
The InChIKey is ZBDQBCMEZLHXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6.C6H6O2/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;7-5-1-2-6(8)4-3-5/h2-3H,1H3;1-4,7-8H.
What are the key properties of benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene?
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene has a molecular weight of 337.24 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene is sourced from PubChem (CID 88762858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).