CID 174064795

C12H10B7NO2 — CID 174064795

IUPAC—
SMILES[B]C([B])NC([B])(CC)C([B])([B])c1ccc2c(c1)OC([B])([B])O2
InChIInChI=1S/C12H10B7NO2/c1-2-10(15,20-9(13)14)11(16,17)6-3-4-7-8(5-6)22-12(18,19)21-7/h3-5,9,20H,2H2,1H3
InChIKeyATCUPTZVRMWKEY-UHFFFAOYSA-N
MW275.90 g/mol
LogP-1.62
Rot. Bonds5

About CID 174064795

CID 174064795 (PubChem CID 174064795) has the molecular formula C12H10B7NO2 and a molecular weight of 275.90 g/mol.

Molecular Properties

Compound NameCID 174064795
PubChem CID174064795
Molecular FormulaC12H10B7NO2
Molecular Weight275.90 g/mol
Exact Mass277.14
IUPAC Name—
SMILES[B]C([B])NC([B])(CC)C([B])([B])c1ccc2c(c1)OC([B])([B])O2
InChIInChI=1S/C12H10B7NO2/c1-2-10(15,20-9(13)14)11(16,17)6-3-4-7-8(5-6)22-12(18,19)21-7/h3-5,9,20H,2H2,1H3
InChIKeyATCUPTZVRMWKEY-UHFFFAOYSA-N
XLogP-1.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.90
LogP ≤ 5-1.62
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 174064795?
The IUPAC name of CID 174064795 (CID 174064795) is not available.
What is the SMILES notation for CID 174064795?
The canonical SMILES for CID 174064795 is [B]C([B])NC([B])(CC)C([B])([B])c1ccc2c(c1)OC([B])([B])O2.
What is the InChIKey of CID 174064795?
The InChIKey is ATCUPTZVRMWKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10B7NO2/c1-2-10(15,20-9(13)14)11(16,17)6-3-4-7-8(5-6)22-12(18,19)21-7/h3-5,9,20H,2H2,1H3.
What are the key properties of CID 174064795?
CID 174064795 has a molecular weight of 275.90 g/mol, XLogP of -1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064795 is sourced from PubChem (CID 174064795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).