CID 156860517

C9H16LrN2O-2 — CID 156860517

IUPAC—
SMILESC=C1NC(=O)C[C-](C)CN1C.[CH3-].[Lr]
InChIInChI=1S/C8H13N2O.CH3.Lr/c1-6-4-8(11)9-7(2)10(3)5-6;;/h2,4-5H2,1,3H3,(H,9,11);1H3;/q2*-1;
InChIKeyLOKXYBBWSASBRA-UHFFFAOYSA-N
MW430.24 g/mol
LogP0.95
Rot. Bonds

About CID 156860517

CID 156860517 (PubChem CID 156860517) has the molecular formula C9H16LrN2O-2 and a molecular weight of 430.24 g/mol.

Molecular Properties

Compound NameCID 156860517
PubChem CID156860517
Molecular FormulaC9H16LrN2O-2
Molecular Weight430.24 g/mol
Exact Mass430.24
IUPAC Name—
SMILESC=C1NC(=O)C[C-](C)CN1C.[CH3-].[Lr]
InChIInChI=1S/C8H13N2O.CH3.Lr/c1-6-4-8(11)9-7(2)10(3)5-6;;/h2,4-5H2,1,3H3,(H,9,11);1H3;/q2*-1;
InChIKeyLOKXYBBWSASBRA-UHFFFAOYSA-N
XLogP0.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156860517?
The IUPAC name of CID 156860517 (CID 156860517) is not available.
What is the SMILES notation for CID 156860517?
The canonical SMILES for CID 156860517 is C=C1NC(=O)C[C-](C)CN1C.[CH3-].[Lr].
What is the InChIKey of CID 156860517?
The InChIKey is LOKXYBBWSASBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O.CH3.Lr/c1-6-4-8(11)9-7(2)10(3)5-6;;/h2,4-5H2,1,3H3,(H,9,11);1H3;/q2*-1;.
What are the key properties of CID 156860517?
CID 156860517 has a molecular weight of 430.24 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156860517 is sourced from PubChem (CID 156860517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).