N-benzyl-N-prop-2-ynylnitramide

C₁₀H₁₀N₂O₂ — CID 151317576

About N-benzyl-N-prop-2-ynylnitramide

N-benzyl-N-prop-2-ynylnitramide (PubChem CID 151317576) has the molecular formula C₁₀H₁₀N₂O₂ and a molecular weight of 190.20 g/mol. Its IUPAC name is N-benzyl-N-prop-2-ynylnitramide.

Molecular Properties

• Compound Name: N-benzyl-N-prop-2-ynylnitramide
• PubChem CID: 151317576
• Molecular Formula: C₁₀H₁₀N₂O₂
• Molecular Weight: 190.20 g/mol
• Exact Mass: 190.07
• IUPAC Name: N-benzyl-N-prop-2-ynylnitramide
• SMILES: C#CCN(Cc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O2/c1-2-8-11(12(13)14)9-10-6-4-3-5-7-10/h1,3-7H,8-9H2
• InChIKey: OFTLZGFCSKPWPM-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 46.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	190.20
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-prop-2-ynylnitramide?

The IUPAC name of N-benzyl-N-prop-2-ynylnitramide (CID 151317576) is N-benzyl-N-prop-2-ynylnitramide.

What is the SMILES notation for N-benzyl-N-prop-2-ynylnitramide?

The canonical SMILES for N-benzyl-N-prop-2-ynylnitramide is C#CCN(Cc1ccccc1)[N+](=O)[O-].

What is the InChIKey of N-benzyl-N-prop-2-ynylnitramide?

The InChIKey is OFTLZGFCSKPWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-2-8-11(12(13)14)9-10-6-4-3-5-7-10/h1,3-7H,8-9H2.

What are the key properties of N-benzyl-N-prop-2-ynylnitramide?

N-benzyl-N-prop-2-ynylnitramide has a molecular weight of 190.20 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-prop-2-ynylnitramide is sourced from PubChem (CID 151317576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151317576 — identifiers, structure, computed properties (public domain)

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