CID 88954265

C7H12BNO4 — CID 88954265

IUPAC—
SMILES[B]C1OC(CO)[C@](C)(C(N)=O)[C@H]1O
InChIInChI=1S/C7H12BNO4/c1-7(6(9)12)3(2-10)13-5(8)4(7)11/h3-5,10-11H,2H2,1H3,(H2,9,12)/t3?,4-,5?,7-/m0/s1
InChIKeyHTWICCXTFXMITH-KKXDKSLZSA-N
MW184.99 g/mol
LogP-2.28
Rot. Bonds2

About CID 88954265

CID 88954265 (PubChem CID 88954265) has the molecular formula C7H12BNO4 and a molecular weight of 184.99 g/mol.

Molecular Properties

Compound NameCID 88954265
PubChem CID88954265
Molecular FormulaC7H12BNO4
Molecular Weight184.99 g/mol
Exact Mass185.09
IUPAC Name—
SMILES[B]C1OC(CO)[C@](C)(C(N)=O)[C@H]1O
InChIInChI=1S/C7H12BNO4/c1-7(6(9)12)3(2-10)13-5(8)4(7)11/h3-5,10-11H,2H2,1H3,(H2,9,12)/t3?,4-,5?,7-/m0/s1
InChIKeyHTWICCXTFXMITH-KKXDKSLZSA-N
XLogP-2.28
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.99
LogP ≤ 5-2.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 88954265?
The IUPAC name of CID 88954265 (CID 88954265) is not available.
What is the SMILES notation for CID 88954265?
The canonical SMILES for CID 88954265 is [B]C1OC(CO)[C@](C)(C(N)=O)[C@H]1O.
What is the InChIKey of CID 88954265?
The InChIKey is HTWICCXTFXMITH-KKXDKSLZSA-N. The full InChI is InChI=1S/C7H12BNO4/c1-7(6(9)12)3(2-10)13-5(8)4(7)11/h3-5,10-11H,2H2,1H3,(H2,9,12)/t3?,4-,5?,7-/m0/s1.
What are the key properties of CID 88954265?
CID 88954265 has a molecular weight of 184.99 g/mol, XLogP of -2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88954265 is sourced from PubChem (CID 88954265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).