1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole

C16H19BNP — CID 91307247

IUPAC1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole
SMILESCCCCCc1[nH]c(C2=BCC=P2)c2ccccc12
InChIInChI=1S/C16H19BNP/c1-2-3-4-9-14-12-7-5-6-8-13(12)15(18-14)16-17-10-11-19-16/h5-8,11,18H,2-4,9-10H2,1H3
InChIKeyGAPQAXOMMBBKND-UHFFFAOYSA-N
MW267.12 g/mol
LogP4.26
Rot. Bonds5

About 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole

1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole (PubChem CID 91307247) has the molecular formula C16H19BNP and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole.

Molecular Properties

Compound Name1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole
PubChem CID91307247
Molecular FormulaC16H19BNP
Molecular Weight267.12 g/mol
Exact Mass267.13
IUPAC Name1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole
SMILESCCCCCc1[nH]c(C2=BCC=P2)c2ccccc12
InChIInChI=1S/C16H19BNP/c1-2-3-4-9-14-12-7-5-6-8-13(12)15(18-14)16-17-10-11-19-16/h5-8,11,18H,2-4,9-10H2,1H3
InChIKeyGAPQAXOMMBBKND-UHFFFAOYSA-N
XLogP4.26
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-pentyl-2H-isoindole
CID 91004713
1-hexyl-2H-isoindole
CID 91174886
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
1-undecyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-ium
CID 4010314
3-hydroxy-2-octyl-1H-quinolin-4-one
CID 50915414
3-heptyl-1H-indole
CID 15360907
2,5-dioctyl-3-phenyl-1H-pyrrole
CID 174734668
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
10-octylanthracen-9-amine
CID 87887624
3-(2-chlorophenyl)-2-hexyl-1H-indole
CID 86023590
2-(2-pentyl-1H-indol-3-yl)ethyl acetate
CID 11054855
2-dodecyl-9H-carbazole
CID 21248548

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole?
The IUPAC name of 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole (CID 91307247) is 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole.
What is the SMILES notation for 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole?
The canonical SMILES for 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole is CCCCCc1[nH]c(C2=BCC=P2)c2ccccc12.
What is the InChIKey of 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole?
The InChIKey is GAPQAXOMMBBKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BNP/c1-2-3-4-9-14-12-7-5-6-8-13(12)15(18-14)16-17-10-11-19-16/h5-8,11,18H,2-4,9-10H2,1H3.
What are the key properties of 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole?
1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole has a molecular weight of 267.12 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-(4H-1,3-phosphaborol-2-yl)-2H-isoindole is sourced from PubChem (CID 91307247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).