3-(dideuterioamino)(613C)heptane-2,6-dione

C7H13NO2 — CID 161440534

IUPAC3-(dideuterioamino)(613C)heptane-2,6-dione
SMILES[2H]N([2H])C(CC[13C](C)=O)C(C)=O
InChIInChI=1S/C7H13NO2/c1-5(9)3-4-7(8)6(2)10/h7H,3-4,8H2,1-2H3/i5+1/hD2
InChIKeyVZFDEQFDNNVMOS-XNUBCHNNSA-N
MW146.19 g/mol
LogP0.27
Rot. Bonds5

About 3-(dideuterioamino)(613C)heptane-2,6-dione

3-(dideuterioamino)(613C)heptane-2,6-dione (PubChem CID 161440534) has the molecular formula C7H13NO2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-(dideuterioamino)(613C)heptane-2,6-dione.

Molecular Properties

Compound Name3-(dideuterioamino)(613C)heptane-2,6-dione
PubChem CID161440534
Molecular FormulaC7H13NO2
Molecular Weight146.19 g/mol
Exact Mass146.11
IUPAC Name3-(dideuterioamino)(613C)heptane-2,6-dione
SMILES[2H]N([2H])C(CC[13C](C)=O)C(C)=O
InChIInChI=1S/C7H13NO2/c1-5(9)3-4-7(8)6(2)10/h7H,3-4,8H2,1-2H3/i5+1/hD2
InChIKeyVZFDEQFDNNVMOS-XNUBCHNNSA-N
XLogP0.27
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-aminoheptane-2,6-dione
CID 154592232
3-aminoheptane-2,6-dione;propane
CID 155584486
(2S)-2-amino-5-oxohexanoyl bromide
CID 142977987
(2S)-5-amino-2-(dideuterioamino)-5-oxopentanoic acid
CID 175722488
amino 4-amino-5-oxohexanoate
CID 87413012
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
(5S)-5-hydroxyhexan-2-one
CID 11491928
(3S,8S)-3,8-diaminodecane-2,9-dione
CID 155082610
4-aminooctane-2,7-dione
CID 89306348
hexane-2,5-dione
CID 8035
5-amino-7-hydroxyheptan-2-one
CID 175205558

Frequently Asked Questions

What is the IUPAC name of 3-(dideuterioamino)(613C)heptane-2,6-dione?
The IUPAC name of 3-(dideuterioamino)(613C)heptane-2,6-dione (CID 161440534) is 3-(dideuterioamino)(613C)heptane-2,6-dione.
What is the SMILES notation for 3-(dideuterioamino)(613C)heptane-2,6-dione?
The canonical SMILES for 3-(dideuterioamino)(613C)heptane-2,6-dione is [2H]N([2H])C(CC[13C](C)=O)C(C)=O.
What is the InChIKey of 3-(dideuterioamino)(613C)heptane-2,6-dione?
The InChIKey is VZFDEQFDNNVMOS-XNUBCHNNSA-N. The full InChI is InChI=1S/C7H13NO2/c1-5(9)3-4-7(8)6(2)10/h7H,3-4,8H2,1-2H3/i5+1/hD2.
What are the key properties of 3-(dideuterioamino)(613C)heptane-2,6-dione?
3-(dideuterioamino)(613C)heptane-2,6-dione has a molecular weight of 146.19 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dideuterioamino)(613C)heptane-2,6-dione is sourced from PubChem (CID 161440534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).