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

C12H14ClNO2 — CID 82582283

IUPAC2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C12H14ClNO2/c1-8(12(15)16)14-6-5-9-3-2-4-11(13)10(9)7-14/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyABDKQVJEVBWACI-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.17
Rot. Bonds2

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

2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (PubChem CID 82582283) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
PubChem CID82582283
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1CCc2cccc(Cl)c2C1
InChIInChI=1S/C12H14ClNO2/c1-8(12(15)16)14-6-5-9-3-2-4-11(13)10(9)7-14/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyABDKQVJEVBWACI-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 122065637
8-chloro-2-[1-(1-methyltetrazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline
CID 139013594
2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)propanoic acid
CID 105422430
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoic acid
CID 43101067
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582196
2-propan-2-yl-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 123148647
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
8-tert-butyl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 155242264
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 114524084

Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid (CID 82582283) is 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid is CC(C(=O)O)N1CCc2cccc(Cl)c2C1.
What is the InChIKey of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
The InChIKey is ABDKQVJEVBWACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8(12(15)16)14-6-5-9-3-2-4-11(13)10(9)7-14/h2-4,8H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid?
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.17, 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)propanoic acid is sourced from PubChem (CID 82582283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).