2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene

C14H11N5O11 — CID 87639053

IUPAC2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C7H5N3O6.C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3H,1H3;2-3,10H,1H3
InChIKeyRBRVIKDAKAGAAE-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.24
Rot. Bonds5

About 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene

2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene (PubChem CID 87639053) has the molecular formula C14H11N5O11 and a molecular weight of 425.27 g/mol. Its IUPAC name is 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
PubChem CID87639053
Molecular FormulaC14H11N5O11
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Name2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C7H5N3O6.C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3H,1H3;2-3,10H,1H3
InChIKeyRBRVIKDAKAGAAE-UHFFFAOYSA-N
XLogP3.24
TPSA235.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

sodium;hydride;2-methyl-4,6-dinitrophenol
CID 173366474
ethane-1,2-diol;2-methyl-4,6-dinitrophenol
CID 87637947
2-methyl-1,3,5-trinitrobenzene
CID 87172748
benzene-1,4-diol;2-methyl-1,3,5-trinitrobenzene
CID 88762858
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
2-methyl-4,6-dinitrophenol;phenylhydrazine
CID 87772567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene?
The IUPAC name of 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene (CID 87639053) is 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene?
The canonical SMILES for 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene?
The InChIKey is RBRVIKDAKAGAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O6.C7H6N2O5/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16;1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3H,1H3;2-3,10H,1H3.
What are the key properties of 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene?
2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene has a molecular weight of 425.27 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dinitrophenol;2-methyl-1,3,5-trinitrobenzene is sourced from PubChem (CID 87639053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).