1-[dinitro(phenyl)methyl]-2-nitrobenzene

C13H9N3O6 — CID 88645893

IUPAC1-[dinitro(phenyl)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H9N3O6/c17-14(18)12-9-5-4-8-11(12)13(15(19)20,16(21)22)10-6-2-1-3-7-10/h1-9H
InChIKeyBJGOAAIVCOYNDO-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.35
Rot. Bonds5

About 1-[dinitro(phenyl)methyl]-2-nitrobenzene

1-[dinitro(phenyl)methyl]-2-nitrobenzene (PubChem CID 88645893) has the molecular formula C13H9N3O6 and a molecular weight of 303.23 g/mol. Its IUPAC name is 1-[dinitro(phenyl)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[dinitro(phenyl)methyl]-2-nitrobenzene
PubChem CID88645893
Molecular FormulaC13H9N3O6
Molecular Weight303.23 g/mol
Exact Mass303.05
IUPAC Name1-[dinitro(phenyl)methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C13H9N3O6/c17-14(18)12-9-5-4-8-11(12)13(15(19)20,16(21)22)10-6-2-1-3-7-10/h1-9H
InChIKeyBJGOAAIVCOYNDO-UHFFFAOYSA-N
XLogP2.35
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
sodium dinitro-(2-nitrophenyl)methanesulfonate
CID 139815754
2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
CID 56925957
3,3-dichloro-3-(2-nitrophenyl)propanoic acid
CID 142639886
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
azanide;1,2-dinitrobenzene;platinum
CID 158959684
N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721

Frequently Asked Questions

What is the IUPAC name of 1-[dinitro(phenyl)methyl]-2-nitrobenzene?
The IUPAC name of 1-[dinitro(phenyl)methyl]-2-nitrobenzene (CID 88645893) is 1-[dinitro(phenyl)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-[dinitro(phenyl)methyl]-2-nitrobenzene?
The canonical SMILES for 1-[dinitro(phenyl)methyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1C(c1ccccc1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-[dinitro(phenyl)methyl]-2-nitrobenzene?
The InChIKey is BJGOAAIVCOYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O6/c17-14(18)12-9-5-4-8-11(12)13(15(19)20,16(21)22)10-6-2-1-3-7-10/h1-9H.
What are the key properties of 1-[dinitro(phenyl)methyl]-2-nitrobenzene?
1-[dinitro(phenyl)methyl]-2-nitrobenzene has a molecular weight of 303.23 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dinitro(phenyl)methyl]-2-nitrobenzene is sourced from PubChem (CID 88645893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).