[1-(4-nitrophenyl)cyclobutyl]carbamic acid

C₁₁H₁₂N₂O₄ — CID 138543925

About [1-(4-nitrophenyl)cyclobutyl]carbamic acid

[1-(4-nitrophenyl)cyclobutyl]carbamic acid (PubChem CID 138543925) has the molecular formula C₁₁H₁₂N₂O₄ and a molecular weight of 236.23 g/mol. Its IUPAC name is [1-(4-nitrophenyl)cyclobutyl]carbamic acid.

Molecular Properties

• Compound Name: [1-(4-nitrophenyl)cyclobutyl]carbamic acid
• PubChem CID: 138543925
• Molecular Formula: C₁₁H₁₂N₂O₄
• Molecular Weight: 236.23 g/mol
• Exact Mass: 236.08
• IUPAC Name: [1-(4-nitrophenyl)cyclobutyl]carbamic acid
• SMILES: O=C(O)NC1(c2ccc([N+](=O)[O-])cc2)CCC1
• InChI: InChI=1S/C11H12N2O4/c14-10(15)12-11(6-1-7-11)8-2-4-9(5-3-8)13(16)17/h2-5,12H,1,6-7H2,(H,14,15)
• InChIKey: ZKBXFOXKVPPWTC-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	236.23
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-nitrophenyl)cyclobutyl]carbamic acid?

The IUPAC name of [1-(4-nitrophenyl)cyclobutyl]carbamic acid (CID 138543925) is [1-(4-nitrophenyl)cyclobutyl]carbamic acid.

What is the SMILES notation for [1-(4-nitrophenyl)cyclobutyl]carbamic acid?

The canonical SMILES for [1-(4-nitrophenyl)cyclobutyl]carbamic acid is O=C(O)NC1(c2ccc([N+](=O)[O-])cc2)CCC1.

What is the InChIKey of [1-(4-nitrophenyl)cyclobutyl]carbamic acid?

The InChIKey is ZKBXFOXKVPPWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-10(15)12-11(6-1-7-11)8-2-4-9(5-3-8)13(16)17/h2-5,12H,1,6-7H2,(H,14,15).

What are the key properties of [1-(4-nitrophenyl)cyclobutyl]carbamic acid?

[1-(4-nitrophenyl)cyclobutyl]carbamic acid has a molecular weight of 236.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-nitrophenyl)cyclobutyl]carbamic acid is sourced from PubChem (CID 138543925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138543925 — identifiers, structure, computed properties (public domain)

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