CID 167504351

C11H18B2N2O5 — CID 167504351

IUPAC—
SMILESCO.[B]C([B])(O)C1CCC(N(/C=C\C)C(=O)NC=O)O1
InChIInChI=1S/C10H14B2N2O4.CH4O/c1-2-5-14(9(16)13-6-15)8-4-3-7(18-8)10(11,12)17;1-2/h2,5-8,17H,3-4H2,1H3,(H,13,15,16);2H,1H3/b5-2-;
InChIKeyBBGKACMVYKTXBS-PVOKDAACSA-N
MW279.90 g/mol
LogP-1.22
Rot. Bonds4

About CID 167504351

CID 167504351 (PubChem CID 167504351) has the molecular formula C11H18B2N2O5 and a molecular weight of 279.90 g/mol.

Molecular Properties

Compound NameCID 167504351
PubChem CID167504351
Molecular FormulaC11H18B2N2O5
Molecular Weight279.90 g/mol
Exact Mass280.14
IUPAC Name—
SMILESCO.[B]C([B])(O)C1CCC(N(/C=C\C)C(=O)NC=O)O1
InChIInChI=1S/C10H14B2N2O4.CH4O/c1-2-5-14(9(16)13-6-15)8-4-3-7(18-8)10(11,12)17;1-2/h2,5-8,17H,3-4H2,1H3,(H,13,15,16);2H,1H3/b5-2-;
InChIKeyBBGKACMVYKTXBS-PVOKDAACSA-N
XLogP-1.22
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.90
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167504351?
The IUPAC name of CID 167504351 (CID 167504351) is not available.
What is the SMILES notation for CID 167504351?
The canonical SMILES for CID 167504351 is CO.[B]C([B])(O)C1CCC(N(/C=C\C)C(=O)NC=O)O1.
What is the InChIKey of CID 167504351?
The InChIKey is BBGKACMVYKTXBS-PVOKDAACSA-N. The full InChI is InChI=1S/C10H14B2N2O4.CH4O/c1-2-5-14(9(16)13-6-15)8-4-3-7(18-8)10(11,12)17;1-2/h2,5-8,17H,3-4H2,1H3,(H,13,15,16);2H,1H3/b5-2-;.
What are the key properties of CID 167504351?
CID 167504351 has a molecular weight of 279.90 g/mol, XLogP of -1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167504351 is sourced from PubChem (CID 167504351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).