CID 21299332

C6H11BNO5 — CID 21299332

IUPAC—
SMILESO=C(O)[B]C(=O)OCCNCCO
InChIInChI=1S/C6H11BNO5/c9-3-1-8-2-4-13-6(12)7-5(10)11/h8-9H,1-4H2,(H,10,11)
InChIKeyMFYGGUTYZJZUAT-UHFFFAOYSA-N
MW187.97 g/mol
LogP-0.91
Rot. Bonds7

About CID 21299332

CID 21299332 (PubChem CID 21299332) has the molecular formula C6H11BNO5 and a molecular weight of 187.97 g/mol.

Molecular Properties

Compound NameCID 21299332
PubChem CID21299332
Molecular FormulaC6H11BNO5
Molecular Weight187.97 g/mol
Exact Mass188.07
IUPAC Name—
SMILESO=C(O)[B]C(=O)OCCNCCO
InChIInChI=1S/C6H11BNO5/c9-3-1-8-2-4-13-6(12)7-5(10)11/h8-9H,1-4H2,(H,10,11)
InChIKeyMFYGGUTYZJZUAT-UHFFFAOYSA-N
XLogP-0.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.97
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21299332?
The IUPAC name of CID 21299332 (CID 21299332) is not available.
What is the SMILES notation for CID 21299332?
The canonical SMILES for CID 21299332 is O=C(O)[B]C(=O)OCCNCCO.
What is the InChIKey of CID 21299332?
The InChIKey is MFYGGUTYZJZUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BNO5/c9-3-1-8-2-4-13-6(12)7-5(10)11/h8-9H,1-4H2,(H,10,11).
What are the key properties of CID 21299332?
CID 21299332 has a molecular weight of 187.97 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21299332 is sourced from PubChem (CID 21299332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).