CID 170597623

C14H25BN2O3 — CID 170597623

IUPAC—
SMILESCC=O.[B]N1CCCC1C(=O)NC1(CC)CCOCC1
InChIInChI=1S/C12H21BN2O2.C2H4O/c1-2-12(5-8-17-9-6-12)14-11(16)10-4-3-7-15(10)13;1-2-3/h10H,2-9H2,1H3,(H,14,16);2H,1H3
InChIKeyKPIPJXZCJAIJSF-UHFFFAOYSA-N
MW280.18 g/mol
LogP0.81
Rot. Bonds3

About CID 170597623

CID 170597623 (PubChem CID 170597623) has the molecular formula C14H25BN2O3 and a molecular weight of 280.18 g/mol.

Molecular Properties

Compound NameCID 170597623
PubChem CID170597623
Molecular FormulaC14H25BN2O3
Molecular Weight280.18 g/mol
Exact Mass280.20
IUPAC Name—
SMILESCC=O.[B]N1CCCC1C(=O)NC1(CC)CCOCC1
InChIInChI=1S/C12H21BN2O2.C2H4O/c1-2-12(5-8-17-9-6-12)14-11(16)10-4-3-7-15(10)13;1-2-3/h10H,2-9H2,1H3,(H,14,16);2H,1H3
InChIKeyKPIPJXZCJAIJSF-UHFFFAOYSA-N
XLogP0.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170597623?
The IUPAC name of CID 170597623 (CID 170597623) is not available.
What is the SMILES notation for CID 170597623?
The canonical SMILES for CID 170597623 is CC=O.[B]N1CCCC1C(=O)NC1(CC)CCOCC1.
What is the InChIKey of CID 170597623?
The InChIKey is KPIPJXZCJAIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O2.C2H4O/c1-2-12(5-8-17-9-6-12)14-11(16)10-4-3-7-15(10)13;1-2-3/h10H,2-9H2,1H3,(H,14,16);2H,1H3.
What are the key properties of CID 170597623?
CID 170597623 has a molecular weight of 280.18 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170597623 is sourced from PubChem (CID 170597623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).