1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione

C12H16N4O2 — CID 62245601

IUPAC1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione
SMILESNNc1ccc(CN2C(=O)CCCCC2=O)cn1
InChIInChI=1S/C12H16N4O2/c13-15-10-6-5-9(7-14-10)8-16-11(17)3-1-2-4-12(16)18/h5-7H,1-4,8,13H2,(H,14,15)
InChIKeyRINHTDZOJVYWLX-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.80
Rot. Bonds3

About 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione

1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione (PubChem CID 62245601) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione
PubChem CID62245601
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione
SMILESNNc1ccc(CN2C(=O)CCCCC2=O)cn1
InChIInChI=1S/C12H16N4O2/c13-15-10-6-5-9(7-14-10)8-16-11(17)3-1-2-4-12(16)18/h5-7H,1-4,8,13H2,(H,14,15)
InChIKeyRINHTDZOJVYWLX-UHFFFAOYSA-N
XLogP0.80
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione (CID 62245601) is 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione is NNc1ccc(CN2C(=O)CCCCC2=O)cn1.
What is the InChIKey of 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione?
The InChIKey is RINHTDZOJVYWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-15-10-6-5-9(7-14-10)8-16-11(17)3-1-2-4-12(16)18/h5-7H,1-4,8,13H2,(H,14,15).
What are the key properties of 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione?
1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione has a molecular weight of 248.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-hydrazinyl-3-pyridinyl)methyl]azepane-2,7-dione is sourced from PubChem (CID 62245601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).