CID 167598671

C6H8ClN3 — CID 167598671

IUPAC—
SMILES[2H][2H].[2H][2H].[N-]=[N+]=Nc1ccc(Cl)cc1
InChIInChI=1S/C6H4ClN3.2H2/c7-5-1-3-6(4-2-5)9-10-8;;/h1-4H;2*1H/i;2*1+1D
InChIKeyJKSHYKIKICGHGE-ODPOAJPDSA-N
MW161.63 g/mol
LogP3.77
Rot. Bonds1

About CID 167598671

CID 167598671 (PubChem CID 167598671) has the molecular formula C6H8ClN3 and a molecular weight of 161.63 g/mol.

Molecular Properties

Compound NameCID 167598671
PubChem CID167598671
Molecular FormulaC6H8ClN3
Molecular Weight161.63 g/mol
Exact Mass161.07
IUPAC Name—
SMILES[2H][2H].[2H][2H].[N-]=[N+]=Nc1ccc(Cl)cc1
InChIInChI=1S/C6H4ClN3.2H2/c7-5-1-3-6(4-2-5)9-10-8;;/h1-4H;2*1H/i;2*1+1D
InChIKeyJKSHYKIKICGHGE-ODPOAJPDSA-N
XLogP3.77
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 167598671?
The IUPAC name of CID 167598671 (CID 167598671) is not available.
What is the SMILES notation for CID 167598671?
The canonical SMILES for CID 167598671 is [2H][2H].[2H][2H].[N-]=[N+]=Nc1ccc(Cl)cc1.
What is the InChIKey of CID 167598671?
The InChIKey is JKSHYKIKICGHGE-ODPOAJPDSA-N. The full InChI is InChI=1S/C6H4ClN3.2H2/c7-5-1-3-6(4-2-5)9-10-8;;/h1-4H;2*1H/i;2*1+1D.
What are the key properties of CID 167598671?
CID 167598671 has a molecular weight of 161.63 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167598671 is sourced from PubChem (CID 167598671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).