N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide

C₁₄H₁₈N₂O₃ — CID 2837045

About N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide

N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2837045) has the molecular formula C₁₄H₁₈N₂O₃ and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 2837045
• Molecular Formula: C₁₄H₁₈N₂O₃
• Molecular Weight: 262.31 g/mol
• Exact Mass: 262.13
• IUPAC Name: N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CC(C)CCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C14H18N2O3/c1-11(2)9-10-15-14(17)8-5-12-3-6-13(7-4-12)16(18)19/h3-8,11H,9-10H2,1-2H3,(H,15,17)
• InChIKey: WJMOOQJONUYTOP-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.31
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide (CID 2837045) is N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide is CC(C)CCNC(=O)C=Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is WJMOOQJONUYTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-11(2)9-10-15-14(17)8-5-12-3-6-13(7-4-12)16(18)19/h3-8,11H,9-10H2,1-2H3,(H,15,17).

What are the key properties of N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide?

N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 262.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2837045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2837045 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.