bis(1,2-dinitro-3-phenylbenzene);hydrate

C24H18N4O9 — CID 88796507

IUPACbis(1,2-dinitro-3-phenylbenzene);hydrate
SMILESO.O=[N+]([O-])c1cccc(-c2ccccc2)c1[N+](=O)[O-].O=[N+]([O-])c1cccc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/2C12H8N2O4.H2O/c2*15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;/h2*1-8H;1H2
InChIKeyNTAIQWQSPCPKJE-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.52
Rot. Bonds6

About bis(1,2-dinitro-3-phenylbenzene);hydrate

bis(1,2-dinitro-3-phenylbenzene);hydrate (PubChem CID 88796507) has the molecular formula C24H18N4O9 and a molecular weight of 506.43 g/mol. Its IUPAC name is bis(1,2-dinitro-3-phenylbenzene);hydrate.

Molecular Properties

Compound Namebis(1,2-dinitro-3-phenylbenzene);hydrate
PubChem CID88796507
Molecular FormulaC24H18N4O9
Molecular Weight506.43 g/mol
Exact Mass506.11
IUPAC Namebis(1,2-dinitro-3-phenylbenzene);hydrate
SMILESO.O=[N+]([O-])c1cccc(-c2ccccc2)c1[N+](=O)[O-].O=[N+]([O-])c1cccc(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/2C12H8N2O4.H2O/c2*15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;/h2*1-8H;1H2
InChIKeyNTAIQWQSPCPKJE-UHFFFAOYSA-N
XLogP5.52
TPSA204.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of bis(1,2-dinitro-3-phenylbenzene);hydrate?
The IUPAC name of bis(1,2-dinitro-3-phenylbenzene);hydrate (CID 88796507) is bis(1,2-dinitro-3-phenylbenzene);hydrate.
What is the SMILES notation for bis(1,2-dinitro-3-phenylbenzene);hydrate?
The canonical SMILES for bis(1,2-dinitro-3-phenylbenzene);hydrate is O.O=[N+]([O-])c1cccc(-c2ccccc2)c1[N+](=O)[O-].O=[N+]([O-])c1cccc(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of bis(1,2-dinitro-3-phenylbenzene);hydrate?
The InChIKey is NTAIQWQSPCPKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2O4.H2O/c2*15-13(16)11-8-4-7-10(12(11)14(17)18)9-5-2-1-3-6-9;/h2*1-8H;1H2.
What are the key properties of bis(1,2-dinitro-3-phenylbenzene);hydrate?
bis(1,2-dinitro-3-phenylbenzene);hydrate has a molecular weight of 506.43 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2-dinitro-3-phenylbenzene);hydrate is sourced from PubChem (CID 88796507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).