2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C12H12ClNO3 — CID 3848953

IUPAC2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CCl
InChIInChI=1S/C12H12ClNO3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyVLTRMJIHFUUWHZ-UHFFFAOYSA-N
MW253.68 g/mol
LogP1.26
Rot. Bonds2

About 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3848953) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3848953
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CCl
InChIInChI=1S/C12H12ClNO3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17)
InChIKeyVLTRMJIHFUUWHZ-UHFFFAOYSA-N
XLogP1.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3848953) is 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)CCl.
What is the InChIKey of 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VLTRMJIHFUUWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7H2,(H,16,17).
What are the key properties of 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 253.68 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3848953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).