1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene

C19H10N6O12 — CID 88765357

IUPAC1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(C(c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C19H10N6O12/c26-20(27)13-7-1-4-10(17(13)23(32)33)16(11-5-2-8-14(21(28)29)18(11)24(34)35)12-6-3-9-15(22(30)31)19(12)25(36)37/h1-9,16H
InChIKeyVDMQFGPUIBEBOT-UHFFFAOYSA-N
MW514.32 g/mol
LogP4.32
Rot. Bonds9

About 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene

1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene (PubChem CID 88765357) has the molecular formula C19H10N6O12 and a molecular weight of 514.32 g/mol. Its IUPAC name is 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene.

Molecular Properties

Compound Name1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene
PubChem CID88765357
Molecular FormulaC19H10N6O12
Molecular Weight514.32 g/mol
Exact Mass514.04
IUPAC Name1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc(C(c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C19H10N6O12/c26-20(27)13-7-1-4-10(17(13)23(32)33)16(11-5-2-8-14(21(28)29)18(11)24(34)35)12-6-3-9-15(22(30)31)19(12)25(36)37/h1-9,16H
InChIKeyVDMQFGPUIBEBOT-UHFFFAOYSA-N
XLogP4.32
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.32
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene?
The IUPAC name of 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene (CID 88765357) is 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene.
What is the SMILES notation for 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene?
The canonical SMILES for 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene is O=[N+]([O-])c1cccc(C(c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c2cccc([N+](=O)[O-])c2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene?
The InChIKey is VDMQFGPUIBEBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N6O12/c26-20(27)13-7-1-4-10(17(13)23(32)33)16(11-5-2-8-14(21(28)29)18(11)24(34)35)12-6-3-9-15(22(30)31)19(12)25(36)37/h1-9,16H.
What are the key properties of 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene?
1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene has a molecular weight of 514.32 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,3-dinitrophenyl)methyl]-2,3-dinitrobenzene is sourced from PubChem (CID 88765357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).