1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene

C12H15N3O6 — CID 169444450

IUPAC1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
SMILES[2H]C([2H])([2H])C(c1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i3D3,4D3,5D3
InChIKeyXMWRWTSZNLOZFN-YJMGCJIZSA-N
MW306.32 g/mol
LogP3.33
Rot. Bonds3

About 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene

1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene (PubChem CID 169444450) has the molecular formula C12H15N3O6 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
PubChem CID169444450
Molecular FormulaC12H15N3O6
Molecular Weight306.32 g/mol
Exact Mass306.15
IUPAC Name1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene
SMILES[2H]C([2H])([2H])C(c1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i3D3,4D3,5D3
InChIKeyXMWRWTSZNLOZFN-YJMGCJIZSA-N
XLogP3.33
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
CID 20557073
lithium 2,4,6-trimethyl-3,5-dinitrobenzenesulfonate
CID 101305384
1,2,3-triiodo-4,6-dimethyl-5-nitrobenzene
CID 139820318
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
1-methoxy-2,3,4,6-tetramethyl-5-nitrobenzene
CID 20644944
carboxy-(4,6-ditert-butyl-3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927028
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
CID 12922890
1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
CID 15211999
2,4,5-trimethyl-3-nitroaniline
CID 826113

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene (CID 169444450) is 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene is [2H]C([2H])([2H])C(c1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene?
The InChIKey is XMWRWTSZNLOZFN-YJMGCJIZSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-6-9(13(16)17)7(2)11(15(20)21)8(12(3,4)5)10(6)14(18)19/h1-5H3/i3D3,4D3,5D3.
What are the key properties of 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene?
1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene has a molecular weight of 306.32 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3,5-dimethyl-2,4,6-trinitrobenzene is sourced from PubChem (CID 169444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).