3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical

C14H25BrN3O3 — CID 2724300

IUPAC—
SMILESCC1(C)CC(C(=O)NCCCNC(=O)CBr)C(C)(C)N1[O]
InChIInChI=1S/C14H25BrN3O3/c1-13(2)8-10(14(3,4)18(13)21)12(20)17-7-5-6-16-11(19)9-15/h10H,5-9H2,1-4H3,(H,16,19)(H,17,20)
InChIKeyHRHTYNXIXOOARI-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.23
Rot. Bonds6

About 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical

3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical (PubChem CID 2724300) has the molecular formula C14H25BrN3O3 and a molecular weight of 363.28 g/mol.

Molecular Properties

Compound Name3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical
PubChem CID2724300
Molecular FormulaC14H25BrN3O3
Molecular Weight363.28 g/mol
Exact Mass362.11
IUPAC Name—
SMILESCC1(C)CC(C(=O)NCCCNC(=O)CBr)C(C)(C)N1[O]
InChIInChI=1S/C14H25BrN3O3/c1-13(2)8-10(14(3,4)18(13)21)12(20)17-7-5-6-16-11(19)9-15/h10H,5-9H2,1-4H3,(H,16,19)(H,17,20)
InChIKeyHRHTYNXIXOOARI-UHFFFAOYSA-N
XLogP1.23
TPSA81.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical?
The IUPAC name of 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical (CID 2724300) is not available.
What is the SMILES notation for 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical?
The canonical SMILES for 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical is CC1(C)CC(C(=O)NCCCNC(=O)CBr)C(C)(C)N1[O].
What is the InChIKey of 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical?
The InChIKey is HRHTYNXIXOOARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN3O3/c1-13(2)8-10(14(3,4)18(13)21)12(20)17-7-5-6-16-11(19)9-15/h10H,5-9H2,1-4H3,(H,16,19)(H,17,20).
What are the key properties of 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical?
3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical has a molecular weight of 363.28 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-(2-Bromoacetamido)propylcarbamoyl)-proxyl free radical is sourced from PubChem (CID 2724300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).