(2S)-1-nitrosopyrrolidine-2-carbaldehyde

C5H8N2O2 — CID 121336613

IUPAC(2S)-1-nitrosopyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1N=O
InChIInChI=1S/C5H8N2O2/c8-4-5-2-1-3-7(5)6-9/h4-5H,1-3H2/t5-/m0/s1
InChIKeyVYMLQBJWJQJZOC-YFKPBYRVSA-N
MW128.13 g/mol
LogP0.33
Rot. Bonds2

About (2S)-1-nitrosopyrrolidine-2-carbaldehyde

(2S)-1-nitrosopyrrolidine-2-carbaldehyde (PubChem CID 121336613) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is (2S)-1-nitrosopyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-1-nitrosopyrrolidine-2-carbaldehyde
PubChem CID121336613
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name(2S)-1-nitrosopyrrolidine-2-carbaldehyde
SMILESO=C[C@@H]1CCCN1N=O
InChIInChI=1S/C5H8N2O2/c8-4-5-2-1-3-7(5)6-9/h4-5H,1-3H2/t5-/m0/s1
InChIKeyVYMLQBJWJQJZOC-YFKPBYRVSA-N
XLogP0.33
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-nitrosopyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-1-nitrosopyrrolidine-2-carbaldehyde (CID 121336613) is (2S)-1-nitrosopyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-nitrosopyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-nitrosopyrrolidine-2-carbaldehyde is O=C[C@@H]1CCCN1N=O.
What is the InChIKey of (2S)-1-nitrosopyrrolidine-2-carbaldehyde?
The InChIKey is VYMLQBJWJQJZOC-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H8N2O2/c8-4-5-2-1-3-7(5)6-9/h4-5H,1-3H2/t5-/m0/s1.
What are the key properties of (2S)-1-nitrosopyrrolidine-2-carbaldehyde?
(2S)-1-nitrosopyrrolidine-2-carbaldehyde has a molecular weight of 128.13 g/mol, XLogP of 0.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-nitrosopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 121336613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).