3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid

C13H14ClNO3 — CID 122065637

IUPAC3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C13H14ClNO3/c1-8(13(17)18)12(16)15-6-5-10-9(7-15)3-2-4-11(10)14/h2-4,8H,5-7H2,1H3,(H,17,18)
InChIKeyNYCFBJLPGMYLBO-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.95
Rot. Bonds2

About 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid

3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid (PubChem CID 122065637) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
PubChem CID122065637
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C13H14ClNO3/c1-8(13(17)18)12(16)15-6-5-10-9(7-15)3-2-4-11(10)14/h2-4,8H,5-7H2,1H3,(H,17,18)
InChIKeyNYCFBJLPGMYLBO-UHFFFAOYSA-N
XLogP1.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid
CID 166295968
4-amino-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120562485
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166615577
1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(cyclopropylmethylamino)ethanone
CID 119779119
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 110456895
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82582283
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(4-hydroxypyrrolidin-2-yl)methanone
CID 119779113
N-[(2S)-1-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]acetamide
CID 118791022
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid (CID 122065637) is 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCc2c(Cl)cccc2C1.
What is the InChIKey of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
The InChIKey is NYCFBJLPGMYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(13(17)18)12(16)15-6-5-10-9(7-15)3-2-4-11(10)14/h2-4,8H,5-7H2,1H3,(H,17,18).
What are the key properties of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid?
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid has a molecular weight of 267.71 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).