13-bromo-2-diazotridecan-3-one

C13H23BrN2O — CID 139243657

IUPAC13-bromo-2-diazotridecan-3-one
SMILESCC(=[N+]=[N-])C(=O)CCCCCCCCCCBr
InChIInChI=1S/C13H23BrN2O/c1-12(16-15)13(17)10-8-6-4-2-3-5-7-9-11-14/h2-11H2,1H3
InChIKeyGFFZNYTZGDVJLA-UHFFFAOYSA-N
MW303.24 g/mol
LogP4.15
Rot. Bonds11

About 13-bromo-2-diazotridecan-3-one

13-bromo-2-diazotridecan-3-one (PubChem CID 139243657) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is 13-bromo-2-diazotridecan-3-one.

Molecular Properties

Compound Name13-bromo-2-diazotridecan-3-one
PubChem CID139243657
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC Name13-bromo-2-diazotridecan-3-one
SMILESCC(=[N+]=[N-])C(=O)CCCCCCCCCCBr
InChIInChI=1S/C13H23BrN2O/c1-12(16-15)13(17)10-8-6-4-2-3-5-7-9-11-14/h2-11H2,1H3
InChIKeyGFFZNYTZGDVJLA-UHFFFAOYSA-N
XLogP4.15
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

CID 87968358
CID 87968358
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3-bromopropyl 2-diazopropanoate
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2-diazoundeca-7,9-dien-3-one
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9-bromo-2-methylnonan-4-one
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S-methyl 5-bromopentanethioate
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11-bromo-1,1,1-trifluoroundecan-6-one
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5-bromo-N-methylpentanamide
CID 19971018

Frequently Asked Questions

What is the IUPAC name of 13-bromo-2-diazotridecan-3-one?
The IUPAC name of 13-bromo-2-diazotridecan-3-one (CID 139243657) is 13-bromo-2-diazotridecan-3-one.
What is the SMILES notation for 13-bromo-2-diazotridecan-3-one?
The canonical SMILES for 13-bromo-2-diazotridecan-3-one is CC(=[N+]=[N-])C(=O)CCCCCCCCCCBr.
What is the InChIKey of 13-bromo-2-diazotridecan-3-one?
The InChIKey is GFFZNYTZGDVJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-12(16-15)13(17)10-8-6-4-2-3-5-7-9-11-14/h2-11H2,1H3.
What are the key properties of 13-bromo-2-diazotridecan-3-one?
13-bromo-2-diazotridecan-3-one has a molecular weight of 303.24 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-2-diazotridecan-3-one is sourced from PubChem (CID 139243657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).