CID 89324774

C9H10BNO2 — CID 89324774

IUPAC—
SMILES[B]c1c(C)c(O)c(C)c(N=O)c1C
InChIInChI=1S/C9H10BNO2/c1-4-7(10)5(2)9(12)6(3)8(4)11-13/h12H,1-3H3
InChIKeyMSZHFEHWHDAOIY-UHFFFAOYSA-N
MW175.00 g/mol
LogP1.51
Rot. Bonds1

About CID 89324774

CID 89324774 (PubChem CID 89324774) has the molecular formula C9H10BNO2 and a molecular weight of 175.00 g/mol.

Molecular Properties

Compound NameCID 89324774
PubChem CID89324774
Molecular FormulaC9H10BNO2
Molecular Weight175.00 g/mol
Exact Mass175.08
IUPAC Name—
SMILES[B]c1c(C)c(O)c(C)c(N=O)c1C
InChIInChI=1S/C9H10BNO2/c1-4-7(10)5(2)9(12)6(3)8(4)11-13/h12H,1-3H3
InChIKeyMSZHFEHWHDAOIY-UHFFFAOYSA-N
XLogP1.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.00
LogP ≤ 51.51
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 89324774?
The IUPAC name of CID 89324774 (CID 89324774) is not available.
What is the SMILES notation for CID 89324774?
The canonical SMILES for CID 89324774 is [B]c1c(C)c(O)c(C)c(N=O)c1C.
What is the InChIKey of CID 89324774?
The InChIKey is MSZHFEHWHDAOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2/c1-4-7(10)5(2)9(12)6(3)8(4)11-13/h12H,1-3H3.
What are the key properties of CID 89324774?
CID 89324774 has a molecular weight of 175.00 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89324774 is sourced from PubChem (CID 89324774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).