isoquinoline-4-carbaldehyde;triethylborane

C16H22BNO — CID 10868869

IUPACisoquinoline-4-carbaldehyde;triethylborane
SMILESCCB(CC)CC.O=Cc1cncc2ccccc12
InChIInChI=1S/C10H7NO.C6H15B/c12-7-9-6-11-5-8-3-1-2-4-10(8)9;1-4-7(5-2)6-3/h1-7H;4-6H2,1-3H3
InChIKeyOIRKFDYFGSUQLZ-UHFFFAOYSA-N
MW255.17 g/mol
LogP4.59
Rot. Bonds4

About isoquinoline-4-carbaldehyde;triethylborane

isoquinoline-4-carbaldehyde;triethylborane (PubChem CID 10868869) has the molecular formula C16H22BNO and a molecular weight of 255.17 g/mol. Its IUPAC name is isoquinoline-4-carbaldehyde;triethylborane.

Molecular Properties

Compound Nameisoquinoline-4-carbaldehyde;triethylborane
PubChem CID10868869
Molecular FormulaC16H22BNO
Molecular Weight255.17 g/mol
Exact Mass255.18
IUPAC Nameisoquinoline-4-carbaldehyde;triethylborane
SMILESCCB(CC)CC.O=Cc1cncc2ccccc12
InChIInChI=1S/C10H7NO.C6H15B/c12-7-9-6-11-5-8-3-1-2-4-10(8)9;1-4-7(5-2)6-3/h1-7H;4-6H2,1-3H3
InChIKeyOIRKFDYFGSUQLZ-UHFFFAOYSA-N
XLogP4.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydron;isoquinoline-4-carbaldehyde
CID 174467251
N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine
CID 79593389
4-(2-methylsulfonylethenyl)isoquinoline
CID 71427427
4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline
CID 104505376
naphthalene-1-carbaldehyde;zinc
CID 88790891
naphthalene-1-carbaldehyde;hydroiodide
CID 172736279
4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
CID 104505374
3-isoquinolin-4-ylbutanal
CID 130026530
4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
CID 113420196
4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
CID 104504776
1,6-naphthyridine-8-carbaldehyde
CID 53421929
5-(isoquinolin-4-ylmethylidene)-3-methylimidazolidine-2,4-dione
CID 156538083

Frequently Asked Questions

What is the IUPAC name of isoquinoline-4-carbaldehyde;triethylborane?
The IUPAC name of isoquinoline-4-carbaldehyde;triethylborane (CID 10868869) is isoquinoline-4-carbaldehyde;triethylborane.
What is the SMILES notation for isoquinoline-4-carbaldehyde;triethylborane?
The canonical SMILES for isoquinoline-4-carbaldehyde;triethylborane is CCB(CC)CC.O=Cc1cncc2ccccc12.
What is the InChIKey of isoquinoline-4-carbaldehyde;triethylborane?
The InChIKey is OIRKFDYFGSUQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO.C6H15B/c12-7-9-6-11-5-8-3-1-2-4-10(8)9;1-4-7(5-2)6-3/h1-7H;4-6H2,1-3H3.
What are the key properties of isoquinoline-4-carbaldehyde;triethylborane?
isoquinoline-4-carbaldehyde;triethylborane has a molecular weight of 255.17 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-4-carbaldehyde;triethylborane is sourced from PubChem (CID 10868869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).