CID 140631609

C3H6N4 — CID 140631609

IUPAC—
SMILES[N]CCCN=[N+]=[N-]
InChIInChI=1S/C3H6N4/c4-2-1-3-6-7-5/h1-3H2
InChIKeyJXFUBUOLVZBYHP-UHFFFAOYSA-N
MW98.11 g/mol
LogP0.76
Rot. Bonds3

About CID 140631609

CID 140631609 (PubChem CID 140631609) has the molecular formula C3H6N4 and a molecular weight of 98.11 g/mol.

Molecular Properties

Compound NameCID 140631609
PubChem CID140631609
Molecular FormulaC3H6N4
Molecular Weight98.11 g/mol
Exact Mass98.06
IUPAC Name—
SMILES[N]CCCN=[N+]=[N-]
InChIInChI=1S/C3H6N4/c4-2-1-3-6-7-5/h1-3H2
InChIKeyJXFUBUOLVZBYHP-UHFFFAOYSA-N
XLogP0.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.11
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 140631609?
The IUPAC name of CID 140631609 (CID 140631609) is not available.
What is the SMILES notation for CID 140631609?
The canonical SMILES for CID 140631609 is [N]CCCN=[N+]=[N-].
What is the InChIKey of CID 140631609?
The InChIKey is JXFUBUOLVZBYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4/c4-2-1-3-6-7-5/h1-3H2.
What are the key properties of CID 140631609?
CID 140631609 has a molecular weight of 98.11 g/mol, XLogP of 0.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140631609 is sourced from PubChem (CID 140631609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).