CID 153398802

C9H15BNO2 — CID 153398802

IUPAC—
SMILESC=CC[C@]1(C)OCCN([B]C)C1=O
InChIInChI=1S/C9H15BNO2/c1-4-5-9(2)8(12)11(10-3)6-7-13-9/h4H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyJFMIFNNMQRMETA-VIFPVBQESA-N
MW180.04 g/mol
LogP0.85
Rot. Bonds3

About CID 153398802

CID 153398802 (PubChem CID 153398802) has the molecular formula C9H15BNO2 and a molecular weight of 180.04 g/mol.

Molecular Properties

Compound NameCID 153398802
PubChem CID153398802
Molecular FormulaC9H15BNO2
Molecular Weight180.04 g/mol
Exact Mass180.12
IUPAC Name—
SMILESC=CC[C@]1(C)OCCN([B]C)C1=O
InChIInChI=1S/C9H15BNO2/c1-4-5-9(2)8(12)11(10-3)6-7-13-9/h4H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyJFMIFNNMQRMETA-VIFPVBQESA-N
XLogP0.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.04
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 153398802?
The IUPAC name of CID 153398802 (CID 153398802) is not available.
What is the SMILES notation for CID 153398802?
The canonical SMILES for CID 153398802 is C=CC[C@]1(C)OCCN([B]C)C1=O.
What is the InChIKey of CID 153398802?
The InChIKey is JFMIFNNMQRMETA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15BNO2/c1-4-5-9(2)8(12)11(10-3)6-7-13-9/h4H,1,5-7H2,2-3H3/t9-/m0/s1.
What are the key properties of CID 153398802?
CID 153398802 has a molecular weight of 180.04 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153398802 is sourced from PubChem (CID 153398802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).