CID 174906307

C8H8BO3 — CID 174906307

IUPAC—
SMILESO=C(O)OCc1ccccc1.[B]
InChIInChI=1S/C8H8O3.B/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);
InChIKeyMJBMZGWMTMTCTH-UHFFFAOYSA-N
MW162.96 g/mol
LogP1.50
Rot. Bonds2

About CID 174906307

CID 174906307 (PubChem CID 174906307) has the molecular formula C8H8BO3 and a molecular weight of 162.96 g/mol.

Molecular Properties

Compound NameCID 174906307
PubChem CID174906307
Molecular FormulaC8H8BO3
Molecular Weight162.96 g/mol
Exact Mass163.06
IUPAC Name—
SMILESO=C(O)OCc1ccccc1.[B]
InChIInChI=1S/C8H8O3.B/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);
InChIKeyMJBMZGWMTMTCTH-UHFFFAOYSA-N
XLogP1.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.96
LogP ≤ 51.50
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

benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
benzyl benzoate
CID 2345
benzyl 2-aminoacetate
CID 122130027
[3-(hydroxymethyl)phenyl]methyl hydrogen carbonate
CID 118200073
benzyl 2-amino-2-hydroxyacetate
CID 123342440

Frequently Asked Questions

What is the IUPAC name of CID 174906307?
The IUPAC name of CID 174906307 (CID 174906307) is not available.
What is the SMILES notation for CID 174906307?
The canonical SMILES for CID 174906307 is O=C(O)OCc1ccccc1.[B].
What is the InChIKey of CID 174906307?
The InChIKey is MJBMZGWMTMTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.B/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);.
What are the key properties of CID 174906307?
CID 174906307 has a molecular weight of 162.96 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174906307 is sourced from PubChem (CID 174906307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).