CID 144533118

C9H6BNO2 — CID 144533118

IUPAC—
SMILES[B]N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C9H6BNO2/c1-5-2-3-6-7(4-5)9(13)11(10)8(6)12/h2-4H,1H3
InChIKeySVOFZLQPINBHPH-UHFFFAOYSA-N
MW170.96 g/mol
LogP0.67
Rot. Bonds

About CID 144533118

CID 144533118 (PubChem CID 144533118) has the molecular formula C9H6BNO2 and a molecular weight of 170.96 g/mol.

Molecular Properties

Compound NameCID 144533118
PubChem CID144533118
Molecular FormulaC9H6BNO2
Molecular Weight170.96 g/mol
Exact Mass171.05
IUPAC Name—
SMILES[B]N1C(=O)c2ccc(C)cc2C1=O
InChIInChI=1S/C9H6BNO2/c1-5-2-3-6-7(4-5)9(13)11(10)8(6)12/h2-4H,1H3
InChIKeySVOFZLQPINBHPH-UHFFFAOYSA-N
XLogP0.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.96
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 144533118?
The IUPAC name of CID 144533118 (CID 144533118) is not available.
What is the SMILES notation for CID 144533118?
The canonical SMILES for CID 144533118 is [B]N1C(=O)c2ccc(C)cc2C1=O.
What is the InChIKey of CID 144533118?
The InChIKey is SVOFZLQPINBHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BNO2/c1-5-2-3-6-7(4-5)9(13)11(10)8(6)12/h2-4H,1H3.
What are the key properties of CID 144533118?
CID 144533118 has a molecular weight of 170.96 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144533118 is sourced from PubChem (CID 144533118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).