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

C15H13NO4 — CID 3096256

IUPAC2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C15H13NO4/c17-14(13-6-3-7-20-13)16-9-11-5-2-1-4-10(11)8-12(16)15(18)19/h1-7,12H,8-9H2,(H,18,19)
InChIKeyAYMBVSQNDBSFNW-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.93
Rot. Bonds2

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

2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 3096256) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID3096256
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C15H13NO4/c17-14(13-6-3-7-20-13)16-9-11-5-2-1-4-10(11)8-12(16)15(18)19/h1-7,12H,8-9H2,(H,18,19)
InChIKeyAYMBVSQNDBSFNW-UHFFFAOYSA-N
XLogP1.93
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 3096256) is 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AYMBVSQNDBSFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-14(13-6-3-7-20-13)16-9-11-5-2-1-4-10(11)8-12(16)15(18)19/h1-7,12H,8-9H2,(H,18,19).
What are the key properties of 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 271.27 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 3096256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).