CID 90828612

C11H14BNO4 — CID 90828612

IUPAC—
SMILES[B]C(=O)N1C[C@@H]2C(=O)CC[C@@H]2[C@@H]1C(=O)OCC
InChIInChI=1S/C11H14BNO4/c1-2-17-10(15)9-6-3-4-8(14)7(6)5-13(9)11(12)16/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyVQPHXNPEEKJZAH-ACLDMZEESA-N
MW235.05 g/mol
LogP0.12
Rot. Bonds2

About CID 90828612

CID 90828612 (PubChem CID 90828612) has the molecular formula C11H14BNO4 and a molecular weight of 235.05 g/mol.

Molecular Properties

Compound NameCID 90828612
PubChem CID90828612
Molecular FormulaC11H14BNO4
Molecular Weight235.05 g/mol
Exact Mass235.10
IUPAC Name—
SMILES[B]C(=O)N1C[C@@H]2C(=O)CC[C@@H]2[C@@H]1C(=O)OCC
InChIInChI=1S/C11H14BNO4/c1-2-17-10(15)9-6-3-4-8(14)7(6)5-13(9)11(12)16/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m0/s1
InChIKeyVQPHXNPEEKJZAH-ACLDMZEESA-N
XLogP0.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 90828612 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 90828612?
The IUPAC name of CID 90828612 (CID 90828612) is not available.
What is the SMILES notation for CID 90828612?
The canonical SMILES for CID 90828612 is [B]C(=O)N1C[C@@H]2C(=O)CC[C@@H]2[C@@H]1C(=O)OCC.
What is the InChIKey of CID 90828612?
The InChIKey is VQPHXNPEEKJZAH-ACLDMZEESA-N. The full InChI is InChI=1S/C11H14BNO4/c1-2-17-10(15)9-6-3-4-8(14)7(6)5-13(9)11(12)16/h6-7,9H,2-5H2,1H3/t6-,7-,9+/m0/s1.
What are the key properties of CID 90828612?
CID 90828612 has a molecular weight of 235.05 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90828612 is sourced from PubChem (CID 90828612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).