CID 153373554

C11H16BNO — CID 153373554

IUPAC—
SMILESCC.[B]c1ccc(C(=O)NCC)cc1
InChIInChI=1S/C9H10BNO.C2H6/c1-2-11-9(12)7-3-5-8(10)6-4-7;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H3
InChIKeyFDZLZGDZBLVULG-UHFFFAOYSA-N
MW189.07 g/mol
LogP1.26
Rot. Bonds2

About CID 153373554

CID 153373554 (PubChem CID 153373554) has the molecular formula C11H16BNO and a molecular weight of 189.07 g/mol.

Molecular Properties

Compound NameCID 153373554
PubChem CID153373554
Molecular FormulaC11H16BNO
Molecular Weight189.07 g/mol
Exact Mass189.13
IUPAC Name—
SMILESCC.[B]c1ccc(C(=O)NCC)cc1
InChIInChI=1S/C9H10BNO.C2H6/c1-2-11-9(12)7-3-5-8(10)6-4-7;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H3
InChIKeyFDZLZGDZBLVULG-UHFFFAOYSA-N
XLogP1.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.07
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 153373554?
The IUPAC name of CID 153373554 (CID 153373554) is not available.
What is the SMILES notation for CID 153373554?
The canonical SMILES for CID 153373554 is CC.[B]c1ccc(C(=O)NCC)cc1.
What is the InChIKey of CID 153373554?
The InChIKey is FDZLZGDZBLVULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO.C2H6/c1-2-11-9(12)7-3-5-8(10)6-4-7;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H3.
What are the key properties of CID 153373554?
CID 153373554 has a molecular weight of 189.07 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153373554 is sourced from PubChem (CID 153373554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).