CID 153367732

C9H12BNO3 — CID 153367732

IUPAC—
SMILESNCC(=O)O.[B]C(O)c1ccccc1
InChIInChI=1S/C7H7BO.C2H5NO2/c8-7(9)6-4-2-1-3-5-6;3-1-2(4)5/h1-5,7,9H;1,3H2,(H,4,5)
InChIKeyWNKHYXHIEUSMPH-UHFFFAOYSA-N
MW193.01 g/mol
LogP-0.12
Rot. Bonds2

About CID 153367732

CID 153367732 (PubChem CID 153367732) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol.

Molecular Properties

Compound NameCID 153367732
PubChem CID153367732
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name—
SMILESNCC(=O)O.[B]C(O)c1ccccc1
InChIInChI=1S/C7H7BO.C2H5NO2/c8-7(9)6-4-2-1-3-5-6;3-1-2(4)5/h1-5,7,9H;1,3H2,(H,4,5)
InChIKeyWNKHYXHIEUSMPH-UHFFFAOYSA-N
XLogP-0.12
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 153367732?
The IUPAC name of CID 153367732 (CID 153367732) is not available.
What is the SMILES notation for CID 153367732?
The canonical SMILES for CID 153367732 is NCC(=O)O.[B]C(O)c1ccccc1.
What is the InChIKey of CID 153367732?
The InChIKey is WNKHYXHIEUSMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO.C2H5NO2/c8-7(9)6-4-2-1-3-5-6;3-1-2(4)5/h1-5,7,9H;1,3H2,(H,4,5).
What are the key properties of CID 153367732?
CID 153367732 has a molecular weight of 193.01 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153367732 is sourced from PubChem (CID 153367732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).