CID 174466076

C10H19BNO3 — CID 174466076

IUPAC—
SMILESCCC(O)NC[B]c1ccccc1.O.O
InChIInChI=1S/C10H15BNO.2H2O/c1-2-10(13)12-8-11-9-6-4-3-5-7-9;;/h3-7,10,12-13H,2,8H2,1H3;2*1H2
InChIKeyLXNZWTKRMBBVJE-UHFFFAOYSA-N
MW212.08 g/mol
LogP-1.36
Rot. Bonds5

About CID 174466076

CID 174466076 (PubChem CID 174466076) has the molecular formula C10H19BNO3 and a molecular weight of 212.08 g/mol.

Molecular Properties

Compound NameCID 174466076
PubChem CID174466076
Molecular FormulaC10H19BNO3
Molecular Weight212.08 g/mol
Exact Mass212.15
IUPAC Name—
SMILESCCC(O)NC[B]c1ccccc1.O.O
InChIInChI=1S/C10H15BNO.2H2O/c1-2-10(13)12-8-11-9-6-4-3-5-7-9;;/h3-7,10,12-13H,2,8H2,1H3;2*1H2
InChIKeyLXNZWTKRMBBVJE-UHFFFAOYSA-N
XLogP-1.36
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 174426026
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Frequently Asked Questions

What is the IUPAC name of CID 174466076?
The IUPAC name of CID 174466076 (CID 174466076) is not available.
What is the SMILES notation for CID 174466076?
The canonical SMILES for CID 174466076 is CCC(O)NC[B]c1ccccc1.O.O.
What is the InChIKey of CID 174466076?
The InChIKey is LXNZWTKRMBBVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BNO.2H2O/c1-2-10(13)12-8-11-9-6-4-3-5-7-9;;/h3-7,10,12-13H,2,8H2,1H3;2*1H2.
What are the key properties of CID 174466076?
CID 174466076 has a molecular weight of 212.08 g/mol, XLogP of -1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174466076 is sourced from PubChem (CID 174466076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).