1-nitrosopyrrolidine-2-carbaldehyde

C5H8N2O2 — CID 89022840

IUPAC1-nitrosopyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1N=O
InChIInChI=1S/C5H8N2O2/c8-4-5-2-1-3-7(5)6-9/h4-5H,1-3H2
InChIKeyVYMLQBJWJQJZOC-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.33
Rot. Bonds2

About 1-nitrosopyrrolidine-2-carbaldehyde

1-nitrosopyrrolidine-2-carbaldehyde (PubChem CID 89022840) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is 1-nitrosopyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-nitrosopyrrolidine-2-carbaldehyde
PubChem CID89022840
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Name1-nitrosopyrrolidine-2-carbaldehyde
SMILESO=CC1CCCN1N=O
InChIInChI=1S/C5H8N2O2/c8-4-5-2-1-3-7(5)6-9/h4-5H,1-3H2
InChIKeyVYMLQBJWJQJZOC-UHFFFAOYSA-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 1-nitrosopyrrolidine-2-carbaldehyde?
The IUPAC name of 1-nitrosopyrrolidine-2-carbaldehyde (CID 89022840) is 1-nitrosopyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-nitrosopyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-nitrosopyrrolidine-2-carbaldehyde is O=CC1CCCN1N=O.
What is the InChIKey of 1-nitrosopyrrolidine-2-carbaldehyde?
The InChIKey is VYMLQBJWJQJZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c8-4-5-2-1-3-7(5)6-9/h4-5H,1-3H2.
What are the key properties of 1-nitrosopyrrolidine-2-carbaldehyde?
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 1-nitrosopyrrolidine-2-carbaldehyde is sourced from PubChem (CID 89022840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).