2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate

C12H14FN3O3 — CID 123268690

IUPAC2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate
SMILES[H]/N=N/C(C(=O)OCC(C)C)C(=O)c1ncccc1F
InChIInChI=1S/C12H14FN3O3/c1-7(2)6-19-12(18)10(16-14)11(17)9-8(13)4-3-5-15-9/h3-5,7,10,14H,6H2,1-2H3/b16-14+
InChIKeyCAZIHDVOPHTGAX-JQIJEIRASA-N
MW267.26 g/mol
LogP2.00
Rot. Bonds6

About 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate

2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate (PubChem CID 123268690) has the molecular formula C12H14FN3O3 and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate
PubChem CID123268690
Molecular FormulaC12H14FN3O3
Molecular Weight267.26 g/mol
Exact Mass267.10
IUPAC Name2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate
SMILES[H]/N=N/C(C(=O)OCC(C)C)C(=O)c1ncccc1F
InChIInChI=1S/C12H14FN3O3/c1-7(2)6-19-12(18)10(16-14)11(17)9-8(13)4-3-5-15-9/h3-5,7,10,14H,6H2,1-2H3/b16-14+
InChIKeyCAZIHDVOPHTGAX-JQIJEIRASA-N
XLogP2.00
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate?
The IUPAC name of 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate (CID 123268690) is 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate.
What is the SMILES notation for 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate?
The canonical SMILES for 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate is [H]/N=N/C(C(=O)OCC(C)C)C(=O)c1ncccc1F.
What is the InChIKey of 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate?
The InChIKey is CAZIHDVOPHTGAX-JQIJEIRASA-N. The full InChI is InChI=1S/C12H14FN3O3/c1-7(2)6-19-12(18)10(16-14)11(17)9-8(13)4-3-5-15-9/h3-5,7,10,14H,6H2,1-2H3/b16-14+.
What are the key properties of 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate?
2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate has a molecular weight of 267.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-diazenyl-3-(3-fluoro-2-pyridinyl)-3-oxopropanoate is sourced from PubChem (CID 123268690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).