CID 134964958

C6H9N3O+ — CID 134964958

IUPAC—
SMILES[CH]=C(O)c1n(C)nc[n+]1C
InChIInChI=1S/C6H8N3O/c1-5(10)6-8(2)4-7-9(6)3/h1,4H,2-3H3/p+1
InChIKeyIYGWFXIAAOGBPS-UHFFFAOYSA-O
MW139.16 g/mol
LogP-0.42
Rot. Bonds1

About CID 134964958

CID 134964958 (PubChem CID 134964958) has the molecular formula C6H9N3O+ and a molecular weight of 139.16 g/mol.

Molecular Properties

Compound NameCID 134964958
PubChem CID134964958
Molecular FormulaC6H9N3O+
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name—
SMILES[CH]=C(O)c1n(C)nc[n+]1C
InChIInChI=1S/C6H8N3O/c1-5(10)6-8(2)4-7-9(6)3/h1,4H,2-3H3/p+1
InChIKeyIYGWFXIAAOGBPS-UHFFFAOYSA-O
XLogP-0.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134964958?
The IUPAC name of CID 134964958 (CID 134964958) is not available.
What is the SMILES notation for CID 134964958?
The canonical SMILES for CID 134964958 is [CH]=C(O)c1n(C)nc[n+]1C.
What is the InChIKey of CID 134964958?
The InChIKey is IYGWFXIAAOGBPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N3O/c1-5(10)6-8(2)4-7-9(6)3/h1,4H,2-3H3/p+1.
What are the key properties of CID 134964958?
CID 134964958 has a molecular weight of 139.16 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134964958 is sourced from PubChem (CID 134964958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).