CID 169426811

C18H20BN2O — CID 169426811

IUPAC—
SMILESC.Cc1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2.[B].[H][2H]
InChIInChI=1S/C17H14N2O.CH4.B.H2/c1-10-7-15-16-13(9-19(15)17(20)11(10)2)8-12-5-3-4-6-14(12)18-16;;;/h3-8H,9H2,1-2H3;1H4;;1H/i;;;1+1
InChIKeyVCEYZPPSIAKKRE-SGNQUONSSA-N
MW292.19 g/mol
LogP3.54
Rot. Bonds

About CID 169426811

CID 169426811 (PubChem CID 169426811) has the molecular formula C18H20BN2O and a molecular weight of 292.19 g/mol.

Molecular Properties

Compound NameCID 169426811
PubChem CID169426811
Molecular FormulaC18H20BN2O
Molecular Weight292.19 g/mol
Exact Mass292.17
IUPAC Name—
SMILESC.Cc1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2.[B].[H][2H]
InChIInChI=1S/C17H14N2O.CH4.B.H2/c1-10-7-15-16-13(9-19(15)17(20)11(10)2)8-12-5-3-4-6-14(12)18-16;;;/h3-8H,9H2,1-2H3;1H4;;1H/i;;;1+1
InChIKeyVCEYZPPSIAKKRE-SGNQUONSSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169426811?
The IUPAC name of CID 169426811 (CID 169426811) is not available.
What is the SMILES notation for CID 169426811?
The canonical SMILES for CID 169426811 is C.Cc1cc2n(c(=O)c1C)Cc1cc3ccccc3nc1-2.[B].[H][2H].
What is the InChIKey of CID 169426811?
The InChIKey is VCEYZPPSIAKKRE-SGNQUONSSA-N. The full InChI is InChI=1S/C17H14N2O.CH4.B.H2/c1-10-7-15-16-13(9-19(15)17(20)11(10)2)8-12-5-3-4-6-14(12)18-16;;;/h3-8H,9H2,1-2H3;1H4;;1H/i;;;1+1.
What are the key properties of CID 169426811?
CID 169426811 has a molecular weight of 292.19 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169426811 is sourced from PubChem (CID 169426811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).