(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid

C11H13BN2O — CID 18683089

IUPAC(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
SMILES[C-]#[N+]c1cccc2c1CN(B(C)O)CC2
InChIInChI=1S/C11H13BN2O/c1-12(15)14-7-6-9-4-3-5-11(13-2)10(9)8-14/h3-5,15H,6-8H2,1H3
InChIKeyFCMWSZBIDLXBHU-UHFFFAOYSA-N
MW200.05 g/mol
LogP1.71
Rot. Bonds1

About (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid

(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid (PubChem CID 18683089) has the molecular formula C11H13BN2O and a molecular weight of 200.05 g/mol. Its IUPAC name is (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid.

Molecular Properties

Compound Name(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
PubChem CID18683089
Molecular FormulaC11H13BN2O
Molecular Weight200.05 g/mol
Exact Mass200.11
IUPAC Name(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
SMILES[C-]#[N+]c1cccc2c1CN(B(C)O)CC2
InChIInChI=1S/C11H13BN2O/c1-12(15)14-7-6-9-4-3-5-11(13-2)10(9)8-14/h3-5,15H,6-8H2,1H3
InChIKeyFCMWSZBIDLXBHU-UHFFFAOYSA-N
XLogP1.71
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.05
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
CID 149245205
(8-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 153426119
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 59174456
[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
CID 153426117
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
2-methyl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 59534446
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
2-methyl-1-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-2-ol
CID 105474711
methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid
CID 156680020

Frequently Asked Questions

What is the IUPAC name of (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The IUPAC name of (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid (CID 18683089) is (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid.
What is the SMILES notation for (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The canonical SMILES for (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid is [C-]#[N+]c1cccc2c1CN(B(C)O)CC2.
What is the InChIKey of (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
The InChIKey is FCMWSZBIDLXBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O/c1-12(15)14-7-6-9-4-3-5-11(13-2)10(9)8-14/h3-5,15H,6-8H2,1H3.
What are the key properties of (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid?
(8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid has a molecular weight of 200.05 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-isocyano-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid is sourced from PubChem (CID 18683089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).