CID 67254441

C6H7N5O2 — CID 67254441

IUPAC—
SMILESCc1cnc(C(=O)O)cn1.[N-]=[N+]=N
InChIInChI=1S/C6H6N2O2.HN3/c1-4-2-8-5(3-7-4)6(9)10;1-3-2/h2-3H,1H3,(H,9,10);1H
InChIKeyALKJSRDDMODRPW-UHFFFAOYSA-N
MW181.16 g/mol
LogP1.36
Rot. Bonds1

About CID 67254441

CID 67254441 (PubChem CID 67254441) has the molecular formula C6H7N5O2 and a molecular weight of 181.16 g/mol.

Molecular Properties

Compound NameCID 67254441
PubChem CID67254441
Molecular FormulaC6H7N5O2
Molecular Weight181.16 g/mol
Exact Mass181.06
IUPAC Name—
SMILESCc1cnc(C(=O)O)cn1.[N-]=[N+]=N
InChIInChI=1S/C6H6N2O2.HN3/c1-4-2-8-5(3-7-4)6(9)10;1-3-2/h2-3H,1H3,(H,9,10);1H
InChIKeyALKJSRDDMODRPW-UHFFFAOYSA-N
XLogP1.36
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 67254441?
The IUPAC name of CID 67254441 (CID 67254441) is not available.
What is the SMILES notation for CID 67254441?
The canonical SMILES for CID 67254441 is Cc1cnc(C(=O)O)cn1.[N-]=[N+]=N.
What is the InChIKey of CID 67254441?
The InChIKey is ALKJSRDDMODRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2.HN3/c1-4-2-8-5(3-7-4)6(9)10;1-3-2/h2-3H,1H3,(H,9,10);1H.
What are the key properties of CID 67254441?
CID 67254441 has a molecular weight of 181.16 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67254441 is sourced from PubChem (CID 67254441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).