4-amino-1-deuteriopentan-2-one

C5H11NO — CID 58482234

IUPAC4-amino-1-deuteriopentan-2-one
SMILES[2H]CC(=O)CC(C)N
InChIInChI=1S/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3/i2D
InChIKeyPKFKYVFWCVEVCQ-VMNATFBRSA-N
MW102.16 g/mol
LogP0.31
Rot. Bonds3

About 4-amino-1-deuteriopentan-2-one

4-amino-1-deuteriopentan-2-one (PubChem CID 58482234) has the molecular formula C5H11NO and a molecular weight of 102.16 g/mol. Its IUPAC name is 4-amino-1-deuteriopentan-2-one.

Molecular Properties

Compound Name4-amino-1-deuteriopentan-2-one
PubChem CID58482234
Molecular FormulaC5H11NO
Molecular Weight102.16 g/mol
Exact Mass102.09
IUPAC Name4-amino-1-deuteriopentan-2-one
SMILES[2H]CC(=O)CC(C)N
InChIInChI=1S/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3/i2D
InChIKeyPKFKYVFWCVEVCQ-VMNATFBRSA-N
XLogP0.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-deuteriopentan-2-one?
The IUPAC name of 4-amino-1-deuteriopentan-2-one (CID 58482234) is 4-amino-1-deuteriopentan-2-one.
What is the SMILES notation for 4-amino-1-deuteriopentan-2-one?
The canonical SMILES for 4-amino-1-deuteriopentan-2-one is [2H]CC(=O)CC(C)N.
What is the InChIKey of 4-amino-1-deuteriopentan-2-one?
The InChIKey is PKFKYVFWCVEVCQ-VMNATFBRSA-N. The full InChI is InChI=1S/C5H11NO/c1-4(6)3-5(2)7/h4H,3,6H2,1-2H3/i2D.
What are the key properties of 4-amino-1-deuteriopentan-2-one?
4-amino-1-deuteriopentan-2-one has a molecular weight of 102.16 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-deuteriopentan-2-one is sourced from PubChem (CID 58482234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).