CID 88976080

C14H16BNO2 — CID 88976080

IUPAC—
SMILES[B]CCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16BNO2/c15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyRHXCRLXRPDWIEN-UHFFFAOYSA-N
MW241.10 g/mol
LogP2.43
Rot. Bonds6

About CID 88976080

CID 88976080 (PubChem CID 88976080) has the molecular formula C14H16BNO2 and a molecular weight of 241.10 g/mol.

Molecular Properties

Compound NameCID 88976080
PubChem CID88976080
Molecular FormulaC14H16BNO2
Molecular Weight241.10 g/mol
Exact Mass241.13
IUPAC Name—
SMILES[B]CCCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H16BNO2/c15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8H,1-2,5-6,9-10H2
InChIKeyRHXCRLXRPDWIEN-UHFFFAOYSA-N
XLogP2.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.10
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-pentadec-14-enylisoindole-1,3-dione
CID 140882474
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970

Frequently Asked Questions

What is the IUPAC name of CID 88976080?
The IUPAC name of CID 88976080 (CID 88976080) is not available.
What is the SMILES notation for CID 88976080?
The canonical SMILES for CID 88976080 is [B]CCCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of CID 88976080?
The InChIKey is RHXCRLXRPDWIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO2/c15-9-5-1-2-6-10-16-13(17)11-7-3-4-8-12(11)14(16)18/h3-4,7-8H,1-2,5-6,9-10H2.
What are the key properties of CID 88976080?
CID 88976080 has a molecular weight of 241.10 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88976080 is sourced from PubChem (CID 88976080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).