CID 169152841

C19H29BNO — CID 169152841

IUPAC—
SMILESCC.CCC.Cc1c2n(c3c(c1=O)=CCC=CC=3)CCC2.[B]
InChIInChI=1S/C14H15NO.C3H8.C2H6.B/c1-10-12-8-5-9-15(12)13-7-4-2-3-6-11(13)14(10)16;1-3-2;1-2;/h2,4,6-7H,3,5,8-9H2,1H3;3H2,1-2H3;1-2H3;
InChIKeyWLXPULSDYRNXHJ-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.69
Rot. Bonds

About CID 169152841

CID 169152841 (PubChem CID 169152841) has the molecular formula C19H29BNO and a molecular weight of 298.26 g/mol.

Molecular Properties

Compound NameCID 169152841
PubChem CID169152841
Molecular FormulaC19H29BNO
Molecular Weight298.26 g/mol
Exact Mass298.23
IUPAC Name—
SMILESCC.CCC.Cc1c2n(c3c(c1=O)=CCC=CC=3)CCC2.[B]
InChIInChI=1S/C14H15NO.C3H8.C2H6.B/c1-10-12-8-5-9-15(12)13-7-4-2-3-6-11(13)14(10)16;1-3-2;1-2;/h2,4,6-7H,3,5,8-9H2,1H3;3H2,1-2H3;1-2H3;
InChIKeyWLXPULSDYRNXHJ-UHFFFAOYSA-N
XLogP2.69
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 169152841?
The IUPAC name of CID 169152841 (CID 169152841) is not available.
What is the SMILES notation for CID 169152841?
The canonical SMILES for CID 169152841 is CC.CCC.Cc1c2n(c3c(c1=O)=CCC=CC=3)CCC2.[B].
What is the InChIKey of CID 169152841?
The InChIKey is WLXPULSDYRNXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.C3H8.C2H6.B/c1-10-12-8-5-9-15(12)13-7-4-2-3-6-11(13)14(10)16;1-3-2;1-2;/h2,4,6-7H,3,5,8-9H2,1H3;3H2,1-2H3;1-2H3;.
What are the key properties of CID 169152841?
CID 169152841 has a molecular weight of 298.26 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169152841 is sourced from PubChem (CID 169152841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).