CID 174080903

C11H10B3NO3 — CID 174080903

IUPAC—
SMILES[B]C([B])N[C@@]([B])(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10B3NO3/c1-11(14,15-10(12)13)9(16)6-2-3-7-8(4-6)18-5-17-7/h2-4,10,15H,5H2,1H3/t11-/m0/s1
InChIKeyDPEZYNBFIJKNIW-NSHDSACASA-N
MW236.64 g/mol
LogP-0.31
Rot. Bonds4

About CID 174080903

CID 174080903 (PubChem CID 174080903) has the molecular formula C11H10B3NO3 and a molecular weight of 236.64 g/mol.

Molecular Properties

Compound NameCID 174080903
PubChem CID174080903
Molecular FormulaC11H10B3NO3
Molecular Weight236.64 g/mol
Exact Mass237.09
IUPAC Name—
SMILES[B]C([B])N[C@@]([B])(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10B3NO3/c1-11(14,15-10(12)13)9(16)6-2-3-7-8(4-6)18-5-17-7/h2-4,10,15H,5H2,1H3/t11-/m0/s1
InChIKeyDPEZYNBFIJKNIW-NSHDSACASA-N
XLogP-0.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.64
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174080903?
The IUPAC name of CID 174080903 (CID 174080903) is not available.
What is the SMILES notation for CID 174080903?
The canonical SMILES for CID 174080903 is [B]C([B])N[C@@]([B])(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of CID 174080903?
The InChIKey is DPEZYNBFIJKNIW-NSHDSACASA-N. The full InChI is InChI=1S/C11H10B3NO3/c1-11(14,15-10(12)13)9(16)6-2-3-7-8(4-6)18-5-17-7/h2-4,10,15H,5H2,1H3/t11-/m0/s1.
What are the key properties of CID 174080903?
CID 174080903 has a molecular weight of 236.64 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174080903 is sourced from PubChem (CID 174080903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).