1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate

C₁₄H₁₇N₃O₅ — CID 170414011

About 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate

1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate (PubChem CID 170414011) has the molecular formula C₁₄H₁₇N₃O₅ and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate.

Molecular Properties

• Compound Name: 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
• PubChem CID: 170414011
• Molecular Formula: C₁₄H₁₇N₃O₅
• Molecular Weight: 307.31 g/mol
• Exact Mass: 307.12
• IUPAC Name: 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
• SMILES: C=CNC(=O)OC(C)c1cc(CNC(C)=O)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H17N3O5/c1-4-15-14(19)22-9(2)12-7-11(8-16-10(3)18)5-6-13(12)17(20)21/h4-7,9H,1,8H2,2-3H3,(H,15,19)(H,16,18)
• InChIKey: YSUZPVRTZOFTEP-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.31
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?

The IUPAC name of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate (CID 170414011) is 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate.

What is the SMILES notation for 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?

The canonical SMILES for 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate is C=CNC(=O)OC(C)c1cc(CNC(C)=O)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?

The InChIKey is YSUZPVRTZOFTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-4-15-14(19)22-9(2)12-7-11(8-16-10(3)18)5-6-13(12)17(20)21/h4-7,9H,1,8H2,2-3H3,(H,15,19)(H,16,18).

What are the key properties of 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate?

1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate has a molecular weight of 307.31 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate is sourced from PubChem (CID 170414011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170414011 — identifiers, structure, computed properties (public domain)

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