CID 160550522

C13H15BKN3O2- — CID 160550522

IUPAC—
SMILES[B].[CH2-]C1(C([NH-])=O)Cc2ccc(NC(=O)NC)cc2C1.[K+]
InChIInChI=1S/C13H16N3O2.B.K/c1-13(11(14)17)6-8-3-4-10(5-9(8)7-13)16-12(18)15-2;;/h3-5H,1,6-7H2,2H3,(H4,14,15,16,17,18);;/q-1;;+1/p-1
InChIKeyFEWONYXIAMYPAI-UHFFFAOYSA-M
MW295.19 g/mol
LogP-1.44
Rot. Bonds2

About CID 160550522

CID 160550522 (PubChem CID 160550522) has the molecular formula C13H15BKN3O2- and a molecular weight of 295.19 g/mol.

Molecular Properties

Compound NameCID 160550522
PubChem CID160550522
Molecular FormulaC13H15BKN3O2-
Molecular Weight295.19 g/mol
Exact Mass295.09
IUPAC Name—
SMILES[B].[CH2-]C1(C([NH-])=O)Cc2ccc(NC(=O)NC)cc2C1.[K+]
InChIInChI=1S/C13H16N3O2.B.K/c1-13(11(14)17)6-8-3-4-10(5-9(8)7-13)16-12(18)15-2;;/h3-5H,1,6-7H2,2H3,(H4,14,15,16,17,18);;/q-1;;+1/p-1
InChIKeyFEWONYXIAMYPAI-UHFFFAOYSA-M
XLogP-1.44
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160550522?
The IUPAC name of CID 160550522 (CID 160550522) is not available.
What is the SMILES notation for CID 160550522?
The canonical SMILES for CID 160550522 is [B].[CH2-]C1(C([NH-])=O)Cc2ccc(NC(=O)NC)cc2C1.[K+].
What is the InChIKey of CID 160550522?
The InChIKey is FEWONYXIAMYPAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N3O2.B.K/c1-13(11(14)17)6-8-3-4-10(5-9(8)7-13)16-12(18)15-2;;/h3-5H,1,6-7H2,2H3,(H4,14,15,16,17,18);;/q-1;;+1/p-1.
What are the key properties of CID 160550522?
CID 160550522 has a molecular weight of 295.19 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160550522 is sourced from PubChem (CID 160550522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).