1-deuterio-N-propan-2-ylformamide

C4H9NO — CID 59622788

IUPAC1-deuterio-N-propan-2-ylformamide
SMILES[2H]C(=O)NC(C)C
InChIInChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)/i3D
InChIKeyKVTGAKFJRLBHLU-WFVSFCRTSA-N
MW88.13 g/mol
LogP0.14
Rot. Bonds1

About 1-deuterio-N-propan-2-ylformamide

1-deuterio-N-propan-2-ylformamide (PubChem CID 59622788) has the molecular formula C4H9NO and a molecular weight of 88.13 g/mol. Its IUPAC name is 1-deuterio-N-propan-2-ylformamide.

Molecular Properties

Compound Name1-deuterio-N-propan-2-ylformamide
PubChem CID59622788
Molecular FormulaC4H9NO
Molecular Weight88.13 g/mol
Exact Mass88.07
IUPAC Name1-deuterio-N-propan-2-ylformamide
SMILES[2H]C(=O)NC(C)C
InChIInChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)/i3D
InChIKeyKVTGAKFJRLBHLU-WFVSFCRTSA-N
XLogP0.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.13
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-N-propan-2-ylformamide?
The IUPAC name of 1-deuterio-N-propan-2-ylformamide (CID 59622788) is 1-deuterio-N-propan-2-ylformamide.
What is the SMILES notation for 1-deuterio-N-propan-2-ylformamide?
The canonical SMILES for 1-deuterio-N-propan-2-ylformamide is [2H]C(=O)NC(C)C.
What is the InChIKey of 1-deuterio-N-propan-2-ylformamide?
The InChIKey is KVTGAKFJRLBHLU-WFVSFCRTSA-N. The full InChI is InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)/i3D.
What are the key properties of 1-deuterio-N-propan-2-ylformamide?
1-deuterio-N-propan-2-ylformamide has a molecular weight of 88.13 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-N-propan-2-ylformamide is sourced from PubChem (CID 59622788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).