CID 158925789

C19H32BN2O2 — CID 158925789

IUPAC—
SMILESCC.CNC(C)=O.COC.Cc1ccccn1.[B].c1ccccc1
InChIInChI=1S/C6H7N.C6H6.C3H7NO.C2H6O.C2H6.B/c1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-3(5)4-2;1-3-2;1-2;/h2-5H,1H3;1-6H;1-2H3,(H,4,5);1-2H3;1-2H3;
InChIKeyQTVPASZELXVSQA-UHFFFAOYSA-N
MW331.29 g/mol
LogP3.74
Rot. Bonds

About CID 158925789

CID 158925789 (PubChem CID 158925789) has the molecular formula C19H32BN2O2 and a molecular weight of 331.29 g/mol.

Molecular Properties

Compound NameCID 158925789
PubChem CID158925789
Molecular FormulaC19H32BN2O2
Molecular Weight331.29 g/mol
Exact Mass331.26
IUPAC Name—
SMILESCC.CNC(C)=O.COC.Cc1ccccn1.[B].c1ccccc1
InChIInChI=1S/C6H7N.C6H6.C3H7NO.C2H6O.C2H6.B/c1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-3(5)4-2;1-3-2;1-2;/h2-5H,1H3;1-6H;1-2H3,(H,4,5);1-2H3;1-2H3;
InChIKeyQTVPASZELXVSQA-UHFFFAOYSA-N
XLogP3.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
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 158925789?
The IUPAC name of CID 158925789 (CID 158925789) is not available.
What is the SMILES notation for CID 158925789?
The canonical SMILES for CID 158925789 is CC.CNC(C)=O.COC.Cc1ccccn1.[B].c1ccccc1.
What is the InChIKey of CID 158925789?
The InChIKey is QTVPASZELXVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H6.C3H7NO.C2H6O.C2H6.B/c1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;1-3(5)4-2;1-3-2;1-2;/h2-5H,1H3;1-6H;1-2H3,(H,4,5);1-2H3;1-2H3;.
What are the key properties of CID 158925789?
CID 158925789 has a molecular weight of 331.29 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158925789 is sourced from PubChem (CID 158925789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).