benzene;boric acid;phenol

C18H21BO5 — CID 174946878

IUPACbenzene;boric acid;phenol
SMILESOB(O)O.Oc1ccccc1.Oc1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6O.C6H6.BH3O3/c2*7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1(3)4/h2*1-5,7H;1-6H;2-4H
InChIKeyHBVQZEVIAXNALC-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.42
Rot. Bonds

About benzene;boric acid;phenol

benzene;boric acid;phenol (PubChem CID 174946878) has the molecular formula C18H21BO5 and a molecular weight of 328.17 g/mol. Its IUPAC name is benzene;boric acid;phenol.

Molecular Properties

Compound Namebenzene;boric acid;phenol
PubChem CID174946878
Molecular FormulaC18H21BO5
Molecular Weight328.17 g/mol
Exact Mass328.15
IUPAC Namebenzene;boric acid;phenol
SMILESOB(O)O.Oc1ccccc1.Oc1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6O.C6H6.BH3O3/c2*7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1(3)4/h2*1-5,7H;1-6H;2-4H
InChIKeyHBVQZEVIAXNALC-UHFFFAOYSA-N
XLogP2.42
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 benzene;boric acid;phenol?
The IUPAC name of benzene;boric acid;phenol (CID 174946878) is benzene;boric acid;phenol.
What is the SMILES notation for benzene;boric acid;phenol?
The canonical SMILES for benzene;boric acid;phenol is OB(O)O.Oc1ccccc1.Oc1ccccc1.c1ccccc1.
What is the InChIKey of benzene;boric acid;phenol?
The InChIKey is HBVQZEVIAXNALC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6O.C6H6.BH3O3/c2*7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1(3)4/h2*1-5,7H;1-6H;2-4H.
What are the key properties of benzene;boric acid;phenol?
benzene;boric acid;phenol has a molecular weight of 328.17 g/mol, XLogP of 2.42, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;boric acid;phenol is sourced from PubChem (CID 174946878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).