CID 89354451

C7H10BNO3 — CID 89354451

IUPAC—
SMILES[B]c1ccc(C(O)N(C)OC)o1
InChIInChI=1S/C7H10BNO3/c1-9(11-2)7(10)5-3-4-6(8)12-5/h3-4,7,10H,1-2H3
InChIKeySKUVRJZMQQJGCJ-UHFFFAOYSA-N
MW166.97 g/mol
LogP-0.44
Rot. Bonds3

About CID 89354451

CID 89354451 (PubChem CID 89354451) has the molecular formula C7H10BNO3 and a molecular weight of 166.97 g/mol.

Molecular Properties

Compound NameCID 89354451
PubChem CID89354451
Molecular FormulaC7H10BNO3
Molecular Weight166.97 g/mol
Exact Mass167.08
IUPAC Name—
SMILES[B]c1ccc(C(O)N(C)OC)o1
InChIInChI=1S/C7H10BNO3/c1-9(11-2)7(10)5-3-4-6(8)12-5/h3-4,7,10H,1-2H3
InChIKeySKUVRJZMQQJGCJ-UHFFFAOYSA-N
XLogP-0.44
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.97
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89354451?
The IUPAC name of CID 89354451 (CID 89354451) is not available.
What is the SMILES notation for CID 89354451?
The canonical SMILES for CID 89354451 is [B]c1ccc(C(O)N(C)OC)o1.
What is the InChIKey of CID 89354451?
The InChIKey is SKUVRJZMQQJGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO3/c1-9(11-2)7(10)5-3-4-6(8)12-5/h3-4,7,10H,1-2H3.
What are the key properties of CID 89354451?
CID 89354451 has a molecular weight of 166.97 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89354451 is sourced from PubChem (CID 89354451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).