CID 20736991

C12H23BN2O3 — CID 20736991

IUPAC—
SMILES[B]C(=O)NCCOCCNC(=O)CCC(C)(C)C
InChIInChI=1S/C12H23BN2O3/c1-12(2,3)5-4-10(16)14-6-8-18-9-7-15-11(13)17/h4-9H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyYDOBKTOYSNPYNF-UHFFFAOYSA-N
MW254.14 g/mol
LogP0.82
Rot. Bonds8

About CID 20736991

CID 20736991 (PubChem CID 20736991) has the molecular formula C12H23BN2O3 and a molecular weight of 254.14 g/mol.

Molecular Properties

Compound NameCID 20736991
PubChem CID20736991
Molecular FormulaC12H23BN2O3
Molecular Weight254.14 g/mol
Exact Mass254.18
IUPAC Name—
SMILES[B]C(=O)NCCOCCNC(=O)CCC(C)(C)C
InChIInChI=1S/C12H23BN2O3/c1-12(2,3)5-4-10(16)14-6-8-18-9-7-15-11(13)17/h4-9H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyYDOBKTOYSNPYNF-UHFFFAOYSA-N
XLogP0.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20736991?
The IUPAC name of CID 20736991 (CID 20736991) is not available.
What is the SMILES notation for CID 20736991?
The canonical SMILES for CID 20736991 is [B]C(=O)NCCOCCNC(=O)CCC(C)(C)C.
What is the InChIKey of CID 20736991?
The InChIKey is YDOBKTOYSNPYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN2O3/c1-12(2,3)5-4-10(16)14-6-8-18-9-7-15-11(13)17/h4-9H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of CID 20736991?
CID 20736991 has a molecular weight of 254.14 g/mol, XLogP of 0.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20736991 is sourced from PubChem (CID 20736991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).