3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide

C8H8N2O2 — CID 46894775

IUPAC3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
SMILES[2H]c1c([2H])c([2H])c(C(N)=O)c(C(N)=O)c1[2H]
InChIInChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/i1D,2D,3D,4D
InChIKeyNAYYNDKKHOIIOD-RHQRLBAQSA-N
MW168.19 g/mol
LogP-0.12
Rot. Bonds2

About 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide

3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide (PubChem CID 46894775) has the molecular formula C8H8N2O2 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
PubChem CID46894775
Molecular FormulaC8H8N2O2
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide
SMILES[2H]c1c([2H])c([2H])c(C(N)=O)c(C(N)=O)c1[2H]
InChIInChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/i1D,2D,3D,4D
InChIKeyNAYYNDKKHOIIOD-RHQRLBAQSA-N
XLogP-0.12
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-carbamoyl-3,4,5,6-tetradeuteriobenzoic acid
CID 76974611
2-bromo-3,4,5,6-tetradeuteriobenzamide
CID 11195051
2,3,4,5-tetradeuterio-6-methylsulfonylbenzamide
CID 169444126
2-amino-3,4,5,6-tetradeuteriobenzoic acid;hydrochloride
CID 76973651
benzene-1,2-dicarboxamide;hydrazine
CID 158131121
CID 67588186
CID 67588186
benzene-1,2,3,4-tetracarboxamide
CID 54274025
2,3-diaminobenzene-1,4-dicarboxamide
CID 142757766
3-amino-4,5,6-trideuteriophthalic acid
CID 90276708
2,3-diiodobenzene-1,4-dicarboxamide
CID 175130034
2-hydroxybenzene-1,3-dicarboxamide
CID 22594874
2-chloro-1-methyl-6-oxopyridine-3-carboxamide
CID 90225009

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide?
The IUPAC name of 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide (CID 46894775) is 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide.
What is the SMILES notation for 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide?
The canonical SMILES for 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide is [2H]c1c([2H])c([2H])c(C(N)=O)c(C(N)=O)c1[2H].
What is the InChIKey of 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide?
The InChIKey is NAYYNDKKHOIIOD-RHQRLBAQSA-N. The full InChI is InChI=1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)/i1D,2D,3D,4D.
What are the key properties of 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide?
3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide has a molecular weight of 168.19 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuteriobenzene-1,2-dicarboxamide is sourced from PubChem (CID 46894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).