CID 155581188

C13H19BNO4 — CID 155581188

IUPAC—
SMILESCc1ccc([B]OC(C)(C)C(C)(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BNO4/c1-9-6-7-10(11(8-9)15(17)18)14-19-13(4,5)12(2,3)16/h6-8,16H,1-5H3
InChIKeyFSFPAKDXYKIXAR-UHFFFAOYSA-N
MW264.11 g/mol
LogP1.71
Rot. Bonds5

About CID 155581188

CID 155581188 (PubChem CID 155581188) has the molecular formula C13H19BNO4 and a molecular weight of 264.11 g/mol.

Molecular Properties

Compound NameCID 155581188
PubChem CID155581188
Molecular FormulaC13H19BNO4
Molecular Weight264.11 g/mol
Exact Mass264.14
IUPAC Name—
SMILESCc1ccc([B]OC(C)(C)C(C)(C)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19BNO4/c1-9-6-7-10(11(8-9)15(17)18)14-19-13(4,5)12(2,3)16/h6-8,16H,1-5H3
InChIKeyFSFPAKDXYKIXAR-UHFFFAOYSA-N
XLogP1.71
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155581188?
The IUPAC name of CID 155581188 (CID 155581188) is not available.
What is the SMILES notation for CID 155581188?
The canonical SMILES for CID 155581188 is Cc1ccc([B]OC(C)(C)C(C)(C)O)c([N+](=O)[O-])c1.
What is the InChIKey of CID 155581188?
The InChIKey is FSFPAKDXYKIXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BNO4/c1-9-6-7-10(11(8-9)15(17)18)14-19-13(4,5)12(2,3)16/h6-8,16H,1-5H3.
What are the key properties of CID 155581188?
CID 155581188 has a molecular weight of 264.11 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155581188 is sourced from PubChem (CID 155581188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).