CID 167710109

C7H17N3O — CID 167710109

IUPAC—
SMILES[2H][2H].[2H][2H].[N-]=[N+]=NC1(CO)CCCCC1
InChIInChI=1S/C7H13N3O.2H2/c8-10-9-7(6-11)4-2-1-3-5-7;;/h11H,1-6H2;2*1H/i;2*1+1D
InChIKeyZRUIISUWSTWIHF-ODPOAJPDSA-N
MW163.26 g/mol
LogP2.48
Rot. Bonds2

About CID 167710109

CID 167710109 (PubChem CID 167710109) has the molecular formula C7H17N3O and a molecular weight of 163.26 g/mol.

Molecular Properties

Compound NameCID 167710109
PubChem CID167710109
Molecular FormulaC7H17N3O
Molecular Weight163.26 g/mol
Exact Mass163.16
IUPAC Name—
SMILES[2H][2H].[2H][2H].[N-]=[N+]=NC1(CO)CCCCC1
InChIInChI=1S/C7H13N3O.2H2/c8-10-9-7(6-11)4-2-1-3-5-7;;/h11H,1-6H2;2*1H/i;2*1+1D
InChIKeyZRUIISUWSTWIHF-ODPOAJPDSA-N
XLogP2.48
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167710109?
The IUPAC name of CID 167710109 (CID 167710109) is not available.
What is the SMILES notation for CID 167710109?
The canonical SMILES for CID 167710109 is [2H][2H].[2H][2H].[N-]=[N+]=NC1(CO)CCCCC1.
What is the InChIKey of CID 167710109?
The InChIKey is ZRUIISUWSTWIHF-ODPOAJPDSA-N. The full InChI is InChI=1S/C7H13N3O.2H2/c8-10-9-7(6-11)4-2-1-3-5-7;;/h11H,1-6H2;2*1H/i;2*1+1D.
What are the key properties of CID 167710109?
CID 167710109 has a molecular weight of 163.26 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167710109 is sourced from PubChem (CID 167710109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).