6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one

C13H20N6O — CID 156562890

IUPAC6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one
SMILESCCCCCCC/C=N/Nc1[nH]c(=O)nc2nc[nH]c12
InChIInChI=1S/C13H20N6O/c1-2-3-4-5-6-7-8-16-19-12-10-11(15-9-14-10)17-13(20)18-12/h8-9H,2-7H2,1H3,(H3,14,15,17,18,19,20)/b16-8+
InChIKeyRVNGTGZHVDVGPF-LZYBPNLTSA-N
MW276.34 g/mol
LogP2.40
Rot. Bonds8

About 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one

6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one (PubChem CID 156562890) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one
PubChem CID156562890
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one
SMILESCCCCCCC/C=N/Nc1[nH]c(=O)nc2nc[nH]c12
InChIInChI=1S/C13H20N6O/c1-2-3-4-5-6-7-8-16-19-12-10-11(15-9-14-10)17-13(20)18-12/h8-9H,2-7H2,1H3,(H3,14,15,17,18,19,20)/b16-8+
InChIKeyRVNGTGZHVDVGPF-LZYBPNLTSA-N
XLogP2.40
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one?
The IUPAC name of 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one (CID 156562890) is 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one.
What is the SMILES notation for 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one?
The canonical SMILES for 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one is CCCCCCC/C=N/Nc1[nH]c(=O)nc2nc[nH]c12.
What is the InChIKey of 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one?
The InChIKey is RVNGTGZHVDVGPF-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H20N6O/c1-2-3-4-5-6-7-8-16-19-12-10-11(15-9-14-10)17-13(20)18-12/h8-9H,2-7H2,1H3,(H3,14,15,17,18,19,20)/b16-8+.
What are the key properties of 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one?
6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one has a molecular weight of 276.34 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-octylidenehydrazinyl]-1,7-dihydropurin-2-one is sourced from PubChem (CID 156562890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).