hexane;bis(indazol-3-one)

C20H22N4O2 — CID 175089899

IUPAChexane;bis(indazol-3-one)
SMILESCCCCCC.O=C1N=Nc2ccccc21.O=C1N=Nc2ccccc21
InChIInChI=1S/2C7H4N2O.C6H14/c2*10-7-5-3-1-2-4-6(5)8-9-7;1-3-5-6-4-2/h2*1-4H;3-6H2,1-2H3
InChIKeyNHHWMFYBJYGOMY-UHFFFAOYSA-N
MW350.42 g/mol
LogP6.43
Rot. Bonds3

About hexane;bis(indazol-3-one)

hexane;bis(indazol-3-one) (PubChem CID 175089899) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is hexane;bis(indazol-3-one).

Molecular Properties

Compound Namehexane;bis(indazol-3-one)
PubChem CID175089899
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namehexane;bis(indazol-3-one)
SMILESCCCCCC.O=C1N=Nc2ccccc21.O=C1N=Nc2ccccc21
InChIInChI=1S/2C7H4N2O.C6H14/c2*10-7-5-3-1-2-4-6(5)8-9-7;1-3-5-6-4-2/h2*1-4H;3-6H2,1-2H3
InChIKeyNHHWMFYBJYGOMY-UHFFFAOYSA-N
XLogP6.43
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of hexane;bis(indazol-3-one)?
The IUPAC name of hexane;bis(indazol-3-one) (CID 175089899) is hexane;bis(indazol-3-one).
What is the SMILES notation for hexane;bis(indazol-3-one)?
The canonical SMILES for hexane;bis(indazol-3-one) is CCCCCC.O=C1N=Nc2ccccc21.O=C1N=Nc2ccccc21.
What is the InChIKey of hexane;bis(indazol-3-one)?
The InChIKey is NHHWMFYBJYGOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4N2O.C6H14/c2*10-7-5-3-1-2-4-6(5)8-9-7;1-3-5-6-4-2/h2*1-4H;3-6H2,1-2H3.
What are the key properties of hexane;bis(indazol-3-one)?
hexane;bis(indazol-3-one) has a molecular weight of 350.42 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;bis(indazol-3-one) is sourced from PubChem (CID 175089899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).