N,N,2,3,4,5,6-heptadeuterioaniline

C6H7N — CID 2733418

IUPACN,N,2,3,4,5,6-heptadeuterioaniline
SMILES[2H]c1c([2H])c([2H])c(N([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D/hD2
InChIKeyPAYRUJLWNCNPSJ-LQHBDRBESA-N
MW100.17 g/mol
LogP1.27
Rot. Bonds1

About N,N,2,3,4,5,6-heptadeuterioaniline

N,N,2,3,4,5,6-heptadeuterioaniline (PubChem CID 2733418) has the molecular formula C6H7N and a molecular weight of 100.17 g/mol. Its IUPAC name is N,N,2,3,4,5,6-heptadeuterioaniline.

Molecular Properties

Compound NameN,N,2,3,4,5,6-heptadeuterioaniline
PubChem CID2733418
Molecular FormulaC6H7N
Molecular Weight100.17 g/mol
Exact Mass100.10
IUPAC NameN,N,2,3,4,5,6-heptadeuterioaniline
SMILES[2H]c1c([2H])c([2H])c(N([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D/hD2
InChIKeyPAYRUJLWNCNPSJ-LQHBDRBESA-N
XLogP1.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,2,3,4,5,6-heptadeuterioaniline?
The IUPAC name of N,N,2,3,4,5,6-heptadeuterioaniline (CID 2733418) is N,N,2,3,4,5,6-heptadeuterioaniline.
What is the SMILES notation for N,N,2,3,4,5,6-heptadeuterioaniline?
The canonical SMILES for N,N,2,3,4,5,6-heptadeuterioaniline is [2H]c1c([2H])c([2H])c(N([2H])[2H])c([2H])c1[2H].
What is the InChIKey of N,N,2,3,4,5,6-heptadeuterioaniline?
The InChIKey is PAYRUJLWNCNPSJ-LQHBDRBESA-N. The full InChI is InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1D,2D,3D,4D,5D/hD2.
What are the key properties of N,N,2,3,4,5,6-heptadeuterioaniline?
N,N,2,3,4,5,6-heptadeuterioaniline has a molecular weight of 100.17 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2,3,4,5,6-heptadeuterioaniline is sourced from PubChem (CID 2733418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).