2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H12ClNO4 — CID 104557227

IUPAC2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)c1ccc(Cl)o1)C2
InChIInChI=1S/C15H12ClNO4/c16-13-5-4-12(21-13)14(18)17-7-6-10-9(8-17)2-1-3-11(10)15(19)20/h1-5H,6-8H2,(H,19,20)
InChIKeyZHBAWLIGGGVMEJ-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.83
Rot. Bonds2

About 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557227) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557227
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)c1ccc(Cl)o1)C2
InChIInChI=1S/C15H12ClNO4/c16-13-5-4-12(21-13)14(18)17-7-6-10-9(8-17)2-1-3-11(10)15(19)20/h1-5H,6-8H2,(H,19,20)
InChIKeyZHBAWLIGGGVMEJ-UHFFFAOYSA-N
XLogP2.83
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-chlorofuran-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 113236859
2-(5-methylfuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114819193
(5-chlorofuran-2-yl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 113226277
2-(4-chloro-1-methylpyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136554282
2-(1-methylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557339
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557227) is 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(C(=O)c1ccc(Cl)o1)C2.
What is the InChIKey of 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is ZHBAWLIGGGVMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-13-5-4-12(21-13)14(18)17-7-6-10-9(8-17)2-1-3-11(10)15(19)20/h1-5H,6-8H2,(H,19,20).
What are the key properties of 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 305.72 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).