8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C10H9BrClNO2 — CID 175518066

IUPAC8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(Cl)cc(Br)c2C1
InChIInChI=1S/C10H9BrClNO2/c11-9-4-7(12)3-6-1-2-13(10(14)15)5-8(6)9/h3-4H,1-2,5H2,(H,14,15)
InChIKeyYDPGMDMTZRQFRC-UHFFFAOYSA-N
MW290.54 g/mol
LogP3.14
Rot. Bonds

About 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175518066) has the molecular formula C10H9BrClNO2 and a molecular weight of 290.54 g/mol. Its IUPAC name is 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175518066
Molecular FormulaC10H9BrClNO2
Molecular Weight290.54 g/mol
Exact Mass288.95
IUPAC Name8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(Cl)cc(Br)c2C1
InChIInChI=1S/C10H9BrClNO2/c11-9-4-7(12)3-6-1-2-13(10(14)15)5-8(6)9/h3-4H,1-2,5H2,(H,14,15)
InChIKeyYDPGMDMTZRQFRC-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
tert-butyl-[(2-carboxy-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)methylideneamino]-oxidosulfanium
CID 174160468
1-[6-chloro-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 118396260
4-(6,8-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyridin-2-one
CID 71859373
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
(3S)-3-(2-acetyl-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)morpholine-4-carboxylic acid
CID 174160465
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 167916696
2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 68725346
2-amino-1-(7-bromo-5-chloro-2,3-dihydroindol-1-yl)ethanone
CID 82489732
(2S)-2-amino-1-(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-methylpentan-1-one
CID 119813567
(2S)-2-[6-chloro-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
CID 175819838
(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-1,1-dioxothiolan-3-yl]methanone
CID 97007021

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175518066) is 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cc(Cl)cc(Br)c2C1.
What is the InChIKey of 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YDPGMDMTZRQFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO2/c11-9-4-7(12)3-6-1-2-13(10(14)15)5-8(6)9/h3-4H,1-2,5H2,(H,14,15).
What are the key properties of 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 290.54 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175518066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).