2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C11H14BNO3 — CID 59174456

IUPAC2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCB(O)N1CCc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C11H14BNO3/c1-12(16)13-5-4-8-6-9(11(14)15)2-3-10(8)7-13/h2-3,6,16H,4-5,7H2,1H3,(H,14,15)
InChIKeyRVYKPVUHUJPWPK-UHFFFAOYSA-N
MW219.05 g/mol
LogP0.85
Rot. Bonds2

About 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 59174456) has the molecular formula C11H14BNO3 and a molecular weight of 219.05 g/mol. Its IUPAC name is 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID59174456
Molecular FormulaC11H14BNO3
Molecular Weight219.05 g/mol
Exact Mass219.11
IUPAC Name2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCB(O)N1CCc2cc(C(=O)O)ccc2C1
InChIInChI=1S/C11H14BNO3/c1-12(16)13-5-4-8-6-9(11(14)15)2-3-10(8)7-13/h2-3,6,16H,4-5,7H2,1H3,(H,14,15)
InChIKeyRVYKPVUHUJPWPK-UHFFFAOYSA-N
XLogP0.85
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
5,6,7,8,9,10,11,12-octahydrobenzo[10]annulene-3-carboxylic acid
CID 163567467
methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid
CID 156680020
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
2-[(2S)-1-acetylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 166317438
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
2-(4-ethylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 167892514
4-(6-fluoro-2,3-dihydroindol-1-yl)-3-methylbenzoic acid
CID 103496467

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 59174456) is 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CB(O)N1CCc2cc(C(=O)O)ccc2C1.
What is the InChIKey of 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is RVYKPVUHUJPWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNO3/c1-12(16)13-5-4-8-6-9(11(14)15)2-3-10(8)7-13/h2-3,6,16H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 219.05 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 59174456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).