2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

C11H12ClNO2 — CID 82279794

IUPAC2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2cccc(Cl)c2C1
InChIInChI=1S/C11H12ClNO2/c12-10-3-1-2-8-4-5-13(6-9(8)10)7-11(14)15/h1-3H,4-7H2,(H,14,15)
InChIKeyIFYSJVDMPOZFRT-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.78
Rot. Bonds2

About 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 82279794) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID82279794
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2cccc(Cl)c2C1
InChIInChI=1S/C11H12ClNO2/c12-10-3-1-2-8-4-5-13(6-9(8)10)7-11(14)15/h1-3H,4-7H2,(H,14,15)
InChIKeyIFYSJVDMPOZFRT-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582283
4-[(8-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122021791
2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)acetic acid
CID 54461030
2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 166561671
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
4-[[2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]butanoic acid
CID 114523943
2-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
CID 56751638
2-(7-chloro-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115035224
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
2-[4-(2-chlorophenyl)piperidin-1-yl]acetic acid
CID 82131899
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 146134927
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 82279794) is 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2cccc(Cl)c2C1.
What is the InChIKey of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is IFYSJVDMPOZFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-10-3-1-2-8-4-5-13(6-9(8)10)7-11(14)15/h1-3H,4-7H2,(H,14,15).
What are the key properties of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 225.68 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82279794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).