CID 66738743

C4H4N4O2 — CID 66738743

IUPAC—
SMILESO=C1C=CC(=O)N1.[N-]=[N+]=N
InChIInChI=1S/C4H3NO2.HN3/c6-3-1-2-4(7)5-3;1-3-2/h1-2H,(H,5,6,7);1H
InChIKeyPXTGXPFXAGBZAA-UHFFFAOYSA-N
MW140.10 g/mol
LogP0.07
Rot. Bonds

About CID 66738743

CID 66738743 (PubChem CID 66738743) has the molecular formula C4H4N4O2 and a molecular weight of 140.10 g/mol.

Molecular Properties

Compound NameCID 66738743
PubChem CID66738743
Molecular FormulaC4H4N4O2
Molecular Weight140.10 g/mol
Exact Mass140.03
IUPAC Name—
SMILESO=C1C=CC(=O)N1.[N-]=[N+]=N
InChIInChI=1S/C4H3NO2.HN3/c6-3-1-2-4(7)5-3;1-3-2/h1-2H,(H,5,6,7);1H
InChIKeyPXTGXPFXAGBZAA-UHFFFAOYSA-N
XLogP0.07
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.10
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'phthalimide', '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 66738743?
The IUPAC name of CID 66738743 (CID 66738743) is not available.
What is the SMILES notation for CID 66738743?
The canonical SMILES for CID 66738743 is O=C1C=CC(=O)N1.[N-]=[N+]=N.
What is the InChIKey of CID 66738743?
The InChIKey is PXTGXPFXAGBZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO2.HN3/c6-3-1-2-4(7)5-3;1-3-2/h1-2H,(H,5,6,7);1H.
What are the key properties of CID 66738743?
CID 66738743 has a molecular weight of 140.10 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66738743 is sourced from PubChem (CID 66738743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).