BWJPKQVFWNVTLY-UHFFFAOYSA-N

C₇H₁₁N₃O₂ — CID 70251274

About BWJPKQVFWNVTLY-UHFFFAOYSA-N

BWJPKQVFWNVTLY-UHFFFAOYSA-N (PubChem CID 70251274) has the molecular formula C₇H₁₁N₃O₂ and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(nitromethylidene)-1-prop-2-enylimidazolidine.

Molecular Properties

• Compound Name: BWJPKQVFWNVTLY-UHFFFAOYSA-N
• PubChem CID: 70251274
• Molecular Formula: C₇H₁₁N₃O₂
• Molecular Weight: 169.18 g/mol
• Exact Mass: 169.09
• IUPAC Name: 2-(nitromethylidene)-1-prop-2-enylimidazolidine
• SMILES: C=CCN1CCNC1=C[N+](=O)[O-]
• InChI: InChI=1S/C7H11N3O2/c1-2-4-9-5-3-8-7(9)6-10(11)12/h2,6,8H,1,3-5H2
• InChIKey: BWJPKQVFWNVTLY-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 58.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	169.18
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of BWJPKQVFWNVTLY-UHFFFAOYSA-N?

The IUPAC name of BWJPKQVFWNVTLY-UHFFFAOYSA-N (CID 70251274) is 2-(nitromethylidene)-1-prop-2-enylimidazolidine.

What is the SMILES notation for BWJPKQVFWNVTLY-UHFFFAOYSA-N?

The canonical SMILES for BWJPKQVFWNVTLY-UHFFFAOYSA-N is C=CCN1CCNC1=C[N+](=O)[O-].

What is the InChIKey of BWJPKQVFWNVTLY-UHFFFAOYSA-N?

The InChIKey is BWJPKQVFWNVTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-2-4-9-5-3-8-7(9)6-10(11)12/h2,6,8H,1,3-5H2.

What are the key properties of BWJPKQVFWNVTLY-UHFFFAOYSA-N?

BWJPKQVFWNVTLY-UHFFFAOYSA-N has a molecular weight of 169.18 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for BWJPKQVFWNVTLY-UHFFFAOYSA-N is sourced from PubChem (CID 70251274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70251274 — identifiers, structure, computed properties (public domain)

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