CID 158385826

C6H12BN2O4 — CID 158385826

IUPAC—
SMILESCCC(=O)O.O[B]O.c1cn[nH]c1
InChIInChI=1S/C3H4N2.C3H6O2.BH2O2/c1-2-4-5-3-1;1-2-3(4)5;2-1-3/h1-3H,(H,4,5);2H2,1H3,(H,4,5);2-3H
InChIKeyTYHUQVUQXSADKS-UHFFFAOYSA-N
MW186.98 g/mol
LogP-0.60
Rot. Bonds1

About CID 158385826

CID 158385826 (PubChem CID 158385826) has the molecular formula C6H12BN2O4 and a molecular weight of 186.98 g/mol.

Molecular Properties

Compound NameCID 158385826
PubChem CID158385826
Molecular FormulaC6H12BN2O4
Molecular Weight186.98 g/mol
Exact Mass187.09
IUPAC Name—
SMILESCCC(=O)O.O[B]O.c1cn[nH]c1
InChIInChI=1S/C3H4N2.C3H6O2.BH2O2/c1-2-4-5-3-1;1-2-3(4)5;2-1-3/h1-3H,(H,4,5);2H2,1H3,(H,4,5);2-3H
InChIKeyTYHUQVUQXSADKS-UHFFFAOYSA-N
XLogP-0.60
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.98
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 158385826?
The IUPAC name of CID 158385826 (CID 158385826) is not available.
What is the SMILES notation for CID 158385826?
The canonical SMILES for CID 158385826 is CCC(=O)O.O[B]O.c1cn[nH]c1.
What is the InChIKey of CID 158385826?
The InChIKey is TYHUQVUQXSADKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.C3H6O2.BH2O2/c1-2-4-5-3-1;1-2-3(4)5;2-1-3/h1-3H,(H,4,5);2H2,1H3,(H,4,5);2-3H.
What are the key properties of CID 158385826?
CID 158385826 has a molecular weight of 186.98 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158385826 is sourced from PubChem (CID 158385826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).