CID 88907554

C14H15B2NO4 — CID 88907554

IUPAC—
SMILES[B]c1cccc(/C=C/B(O)OC(=O)C2CN(C)CC2=O)c1
InChIInChI=1S/C14H15B2NO4/c1-17-8-12(13(18)9-17)14(19)21-16(20)6-5-10-3-2-4-11(15)7-10/h2-7,12,20H,8-9H2,1H3/b6-5+
InChIKeyPBMDMLVOXJVWEW-AATRIKPKSA-N
MW282.90 g/mol
LogP-0.81
Rot. Bonds4

About CID 88907554

CID 88907554 (PubChem CID 88907554) has the molecular formula C14H15B2NO4 and a molecular weight of 282.90 g/mol.

Molecular Properties

Compound NameCID 88907554
PubChem CID88907554
Molecular FormulaC14H15B2NO4
Molecular Weight282.90 g/mol
Exact Mass283.12
IUPAC Name—
SMILES[B]c1cccc(/C=C/B(O)OC(=O)C2CN(C)CC2=O)c1
InChIInChI=1S/C14H15B2NO4/c1-17-8-12(13(18)9-17)14(19)21-16(20)6-5-10-3-2-4-11(15)7-10/h2-7,12,20H,8-9H2,1H3/b6-5+
InChIKeyPBMDMLVOXJVWEW-AATRIKPKSA-N
XLogP-0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.90
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88907554?
The IUPAC name of CID 88907554 (CID 88907554) is not available.
What is the SMILES notation for CID 88907554?
The canonical SMILES for CID 88907554 is [B]c1cccc(/C=C/B(O)OC(=O)C2CN(C)CC2=O)c1.
What is the InChIKey of CID 88907554?
The InChIKey is PBMDMLVOXJVWEW-AATRIKPKSA-N. The full InChI is InChI=1S/C14H15B2NO4/c1-17-8-12(13(18)9-17)14(19)21-16(20)6-5-10-3-2-4-11(15)7-10/h2-7,12,20H,8-9H2,1H3/b6-5+.
What are the key properties of CID 88907554?
CID 88907554 has a molecular weight of 282.90 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88907554 is sourced from PubChem (CID 88907554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).