CID 174537028

C3H6BO2 — CID 174537028

IUPAC—
SMILESCC(=O)CO.[B]
InChIInChI=1S/C3H6O2.B/c1-3(5)2-4;/h4H,2H2,1H3;
InChIKeyMPAFINBQLZMQQJ-UHFFFAOYSA-N
MW84.89 g/mol
LogP-0.81
Rot. Bonds1

About CID 174537028

CID 174537028 (PubChem CID 174537028) has the molecular formula C3H6BO2 and a molecular weight of 84.89 g/mol.

Molecular Properties

Compound NameCID 174537028
PubChem CID174537028
Molecular FormulaC3H6BO2
Molecular Weight84.89 g/mol
Exact Mass85.05
IUPAC Name—
SMILESCC(=O)CO.[B]
InChIInChI=1S/C3H6O2.B/c1-3(5)2-4;/h4H,2H2,1H3;
InChIKeyMPAFINBQLZMQQJ-UHFFFAOYSA-N
XLogP-0.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.89
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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benzene;1-hydroxypropan-2-one
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acetaldehyde;1-hydroxypropan-2-one
CID 159001588
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
bis(1-hydroxypropan-2-one);2-methoxyethanol
CID 88639054
1-hydroxypropan-2-one;thiophene
CID 67203307
hydroxylamine;1-hydroxypropan-2-one;propane-1,2,3-triol
CID 87631073
1-hydroxypropan-2-one;methane;propane-1,2-diol;propane-1,2,3-triol
CID 160542041
1-hydroxypropan-2-one;methane;methyl propanoate
CID 162000894
ethanethioic S-acid;2-hydroxyethanethioic S-acid
CID 88655579

Frequently Asked Questions

What is the IUPAC name of CID 174537028?
The IUPAC name of CID 174537028 (CID 174537028) is not available.
What is the SMILES notation for CID 174537028?
The canonical SMILES for CID 174537028 is CC(=O)CO.[B].
What is the InChIKey of CID 174537028?
The InChIKey is MPAFINBQLZMQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.B/c1-3(5)2-4;/h4H,2H2,1H3;.
What are the key properties of CID 174537028?
CID 174537028 has a molecular weight of 84.89 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174537028 is sourced from PubChem (CID 174537028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).