CID 174064819

C12H13B4NO2 — CID 174064819

IUPAC—
SMILES[B]C1([B])Oc2ccc(C([B])([B])[C@@H](CC)NC)cc2O1
InChIInChI=1S/C12H13B4NO2/c1-3-10(17-2)11(13,14)7-4-5-8-9(6-7)19-12(15,16)18-8/h4-6,10,17H,3H2,1-2H3/t10-/m1/s1
InChIKeyPRLHFCLIPAZVFI-SNVBAGLBSA-N
MW246.49 g/mol
LogP-0.11
Rot. Bonds4

About CID 174064819

CID 174064819 (PubChem CID 174064819) has the molecular formula C12H13B4NO2 and a molecular weight of 246.49 g/mol.

Molecular Properties

Compound NameCID 174064819
PubChem CID174064819
Molecular FormulaC12H13B4NO2
Molecular Weight246.49 g/mol
Exact Mass247.13
IUPAC Name—
SMILES[B]C1([B])Oc2ccc(C([B])([B])[C@@H](CC)NC)cc2O1
InChIInChI=1S/C12H13B4NO2/c1-3-10(17-2)11(13,14)7-4-5-8-9(6-7)19-12(15,16)18-8/h4-6,10,17H,3H2,1-2H3/t10-/m1/s1
InChIKeyPRLHFCLIPAZVFI-SNVBAGLBSA-N
XLogP-0.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 5-0.11
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 174064819?
The IUPAC name of CID 174064819 (CID 174064819) is not available.
What is the SMILES notation for CID 174064819?
The canonical SMILES for CID 174064819 is [B]C1([B])Oc2ccc(C([B])([B])[C@@H](CC)NC)cc2O1.
What is the InChIKey of CID 174064819?
The InChIKey is PRLHFCLIPAZVFI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13B4NO2/c1-3-10(17-2)11(13,14)7-4-5-8-9(6-7)19-12(15,16)18-8/h4-6,10,17H,3H2,1-2H3/t10-/m1/s1.
What are the key properties of CID 174064819?
CID 174064819 has a molecular weight of 246.49 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064819 is sourced from PubChem (CID 174064819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).