1-nitrobuta-1,3-diene

C4H5NO2 — CID 54506011

About 1-nitrobuta-1,3-diene

1-nitrobuta-1,3-diene (PubChem CID 54506011) has the molecular formula C4H5NO2 and a molecular weight of 99.09 g/mol. Its IUPAC name is 1-nitrobuta-1,3-diene.

Molecular Properties

• Compound Name: 1-nitrobuta-1,3-diene
• PubChem CID: 54506011
• Molecular Formula: C4H5NO2
• Molecular Weight: 99.09 g/mol
• Exact Mass: 99.03
• IUPAC Name: 1-nitrobuta-1,3-diene
• SMILES: C=CC=C[N+](=O)[O-]
• InChI: InChI=1S/C4H5NO2/c1-2-3-4-5(6)7/h2-4H,1H2
• InChIKey: YFTKIVOJAABDIH-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 7
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	99.09
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-nitrobuta-1,3-diene?

The IUPAC name of 1-nitrobuta-1,3-diene (CID 54506011) is 1-nitrobuta-1,3-diene.

What is the SMILES notation for 1-nitrobuta-1,3-diene?

The canonical SMILES for 1-nitrobuta-1,3-diene is C=CC=C[N+](=O)[O-].

What is the InChIKey of 1-nitrobuta-1,3-diene?

The InChIKey is YFTKIVOJAABDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2/c1-2-3-4-5(6)7/h2-4H,1H2.

What are the key properties of 1-nitrobuta-1,3-diene?

1-nitrobuta-1,3-diene has a molecular weight of 99.09 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-nitrobuta-1,3-diene is sourced from PubChem (CID 54506011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).