methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate

C6H13NO — CID 59738368

IUPACmethyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate
SMILES[H]/N=C(\OC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H13NO/c1-3-4-5-6(7)8-2/h7H,3-5H2,1-2H3/b7-6-/i1D3,3D2,4D2,5D2
InChIKeyDIFSGQKADHEBAI-LSORSOSLSA-N
MW124.23 g/mol
LogP1.80
Rot. Bonds4

About methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate

methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate (PubChem CID 59738368) has the molecular formula C6H13NO and a molecular weight of 124.23 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate
PubChem CID59738368
Molecular FormulaC6H13NO
Molecular Weight124.23 g/mol
Exact Mass124.16
IUPAC Namemethyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate
SMILES[H]/N=C(\OC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C6H13NO/c1-3-4-5-6(7)8-2/h7H,3-5H2,1-2H3/b7-6-/i1D3,3D2,4D2,5D2
InChIKeyDIFSGQKADHEBAI-LSORSOSLSA-N
XLogP1.80
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate (CID 59738368) is methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate is [H]/N=C(\OC)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate?
The InChIKey is DIFSGQKADHEBAI-LSORSOSLSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-4-5-6(7)8-2/h7H,3-5H2,1-2H3/b7-6-/i1D3,3D2,4D2,5D2.
What are the key properties of methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate?
methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate has a molecular weight of 124.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,5-nonadeuteriopentanimidate is sourced from PubChem (CID 59738368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).