CID 57129895

C5H7N4+ — CID 57129895

IUPAC—
SMILESCN1CN(CC#N)[C+]=N1
InChIInChI=1S/C5H7N4/c1-8-5-9(3-2-6)4-7-8/h3,5H2,1H3/q+1
InChIKeyQJBHHVUAVMHLHP-UHFFFAOYSA-N
MW123.14 g/mol
LogP-0.46
Rot. Bonds1

About CID 57129895

CID 57129895 (PubChem CID 57129895) has the molecular formula C5H7N4+ and a molecular weight of 123.14 g/mol.

Molecular Properties

Compound NameCID 57129895
PubChem CID57129895
Molecular FormulaC5H7N4+
Molecular Weight123.14 g/mol
Exact Mass123.07
IUPAC Name—
SMILESCN1CN(CC#N)[C+]=N1
InChIInChI=1S/C5H7N4/c1-8-5-9(3-2-6)4-7-8/h3,5H2,1H3/q+1
InChIKeyQJBHHVUAVMHLHP-UHFFFAOYSA-N
XLogP-0.46
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.14
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 57129895?
The IUPAC name of CID 57129895 (CID 57129895) is not available.
What is the SMILES notation for CID 57129895?
The canonical SMILES for CID 57129895 is CN1CN(CC#N)[C+]=N1.
What is the InChIKey of CID 57129895?
The InChIKey is QJBHHVUAVMHLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N4/c1-8-5-9(3-2-6)4-7-8/h3,5H2,1H3/q+1.
What are the key properties of CID 57129895?
CID 57129895 has a molecular weight of 123.14 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57129895 is sourced from PubChem (CID 57129895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).