CID 134904444

C7H15BN2O3 — CID 134904444

IUPAC—
SMILESCOC(=O)CNC(=O)[B-][N+](C)(C)C
InChIInChI=1S/C7H14BN2O3/c1-10(2,3)8-7(12)9-5-6(11)13-4/h5H2,1-4H3/q-1/p+1
InChIKeyMSSXPPLUKNXJPL-UHFFFAOYSA-O
MW186.02 g/mol
LogP-0.81
Rot. Bonds4

About CID 134904444

CID 134904444 (PubChem CID 134904444) has the molecular formula C7H15BN2O3 and a molecular weight of 186.02 g/mol.

Molecular Properties

Compound NameCID 134904444
PubChem CID134904444
Molecular FormulaC7H15BN2O3
Molecular Weight186.02 g/mol
Exact Mass186.12
IUPAC Name—
SMILESCOC(=O)CNC(=O)[B-][N+](C)(C)C
InChIInChI=1S/C7H14BN2O3/c1-10(2,3)8-7(12)9-5-6(11)13-4/h5H2,1-4H3/q-1/p+1
InChIKeyMSSXPPLUKNXJPL-UHFFFAOYSA-O
XLogP-0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.02
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134904444?
The IUPAC name of CID 134904444 (CID 134904444) is not available.
What is the SMILES notation for CID 134904444?
The canonical SMILES for CID 134904444 is COC(=O)CNC(=O)[B-][N+](C)(C)C.
What is the InChIKey of CID 134904444?
The InChIKey is MSSXPPLUKNXJPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14BN2O3/c1-10(2,3)8-7(12)9-5-6(11)13-4/h5H2,1-4H3/q-1/p+1.
What are the key properties of CID 134904444?
CID 134904444 has a molecular weight of 186.02 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134904444 is sourced from PubChem (CID 134904444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).