CID 89001627

C16H17BNO2 — CID 89001627

IUPAC—
SMILESC[B]CC(C)=C=C(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17BNO2/c1-11(9-17-3)8-12(2)10-18-15(19)13-6-4-5-7-14(13)16(18)20/h4-7H,9-10H2,1-3H3
InChIKeyUNGPNCJIXJKKHO-UHFFFAOYSA-N
MW266.13 g/mol
LogP2.94
Rot. Bonds4

About CID 89001627

CID 89001627 (PubChem CID 89001627) has the molecular formula C16H17BNO2 and a molecular weight of 266.13 g/mol.

Molecular Properties

Compound NameCID 89001627
PubChem CID89001627
Molecular FormulaC16H17BNO2
Molecular Weight266.13 g/mol
Exact Mass266.14
IUPAC Name—
SMILESC[B]CC(C)=C=C(C)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H17BNO2/c1-11(9-17-3)8-12(2)10-18-15(19)13-6-4-5-7-14(13)16(18)20/h4-7H,9-10H2,1-3H3
InChIKeyUNGPNCJIXJKKHO-UHFFFAOYSA-N
XLogP2.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.13
LogP ≤ 52.94
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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Related Compounds

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2-(1,3-dioxoisoindol-2-yl)acetyl chloride
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2-(2-fluoro-4-hydroxy-3-methylbut-2-enyl)isoindole-1,3-dione
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(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
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triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
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2-(3-iodo-2-oxopropyl)isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of CID 89001627?
The IUPAC name of CID 89001627 (CID 89001627) is not available.
What is the SMILES notation for CID 89001627?
The canonical SMILES for CID 89001627 is C[B]CC(C)=C=C(C)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of CID 89001627?
The InChIKey is UNGPNCJIXJKKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BNO2/c1-11(9-17-3)8-12(2)10-18-15(19)13-6-4-5-7-14(13)16(18)20/h4-7H,9-10H2,1-3H3.
What are the key properties of CID 89001627?
CID 89001627 has a molecular weight of 266.13 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89001627 is sourced from PubChem (CID 89001627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).