N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide

C₁₃H₁₅BrN₂O₃ — CID 113313569

About N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide (PubChem CID 113313569) has the molecular formula C₁₃H₁₅BrN₂O₃ and a molecular weight of 327.18 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
• PubChem CID: 113313569
• Molecular Formula: C₁₃H₁₅BrN₂O₃
• Molecular Weight: 327.18 g/mol
• Exact Mass: 326.03
• IUPAC Name: N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CBr)CC1
• InChI: InChI=1S/C13H15BrN2O3/c1-9-6-10(16(18)19)2-3-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17)
• InChIKey: PXBLGOCUINGPHD-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.18
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?

The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide (CID 113313569) is N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide.

What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?

The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC1(CBr)CC1.

What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?

The InChIKey is PXBLGOCUINGPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9-6-10(16(18)19)2-3-11(9)12(17)15-8-13(7-14)4-5-13/h2-3,6H,4-5,7-8H2,1H3,(H,15,17).

What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide?

N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide has a molecular weight of 327.18 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 113313569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113313569 — identifiers, structure, computed properties (public domain)

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