CID 89040751

C12H13BN2O2 — CID 89040751

IUPAC—
SMILES[B]c1cnn(-c2ccccc2)c1C(OC)OC
InChIInChI=1S/C12H13BN2O2/c1-16-12(17-2)11-10(13)8-14-15(11)9-6-4-3-5-7-9/h3-8,12H,1-2H3
InChIKeyMLZMLAULVVWJQN-UHFFFAOYSA-N
MW228.06 g/mol
LogP0.96
Rot. Bonds4

About CID 89040751

CID 89040751 (PubChem CID 89040751) has the molecular formula C12H13BN2O2 and a molecular weight of 228.06 g/mol.

Molecular Properties

Compound NameCID 89040751
PubChem CID89040751
Molecular FormulaC12H13BN2O2
Molecular Weight228.06 g/mol
Exact Mass228.11
IUPAC Name—
SMILES[B]c1cnn(-c2ccccc2)c1C(OC)OC
InChIInChI=1S/C12H13BN2O2/c1-16-12(17-2)11-10(13)8-14-15(11)9-6-4-3-5-7-9/h3-8,12H,1-2H3
InChIKeyMLZMLAULVVWJQN-UHFFFAOYSA-N
XLogP0.96
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 50.96
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 89040751?
The IUPAC name of CID 89040751 (CID 89040751) is not available.
What is the SMILES notation for CID 89040751?
The canonical SMILES for CID 89040751 is [B]c1cnn(-c2ccccc2)c1C(OC)OC.
What is the InChIKey of CID 89040751?
The InChIKey is MLZMLAULVVWJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BN2O2/c1-16-12(17-2)11-10(13)8-14-15(11)9-6-4-3-5-7-9/h3-8,12H,1-2H3.
What are the key properties of CID 89040751?
CID 89040751 has a molecular weight of 228.06 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89040751 is sourced from PubChem (CID 89040751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).