7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C13H13NO4 — CID 70302477

IUPAC7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CN(C(=O)O)CC2
InChIInChI=1S/C13H13NO4/c15-12(16)4-2-9-1-3-10-5-6-14(13(17)18)8-11(10)7-9/h1-4,7H,5-6,8H2,(H,15,16)(H,17,18)/b4-2+
InChIKeyYCDBKUDHDCXJCD-DUXPYHPUSA-N
MW247.25 g/mol
LogP1.82
Rot. Bonds2

About 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 70302477) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID70302477
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)CN(C(=O)O)CC2
InChIInChI=1S/C13H13NO4/c15-12(16)4-2-9-1-3-10-5-6-14(13(17)18)8-11(10)7-9/h1-4,7H,5-6,8H2,(H,15,16)(H,17,18)/b4-2+
InChIKeyYCDBKUDHDCXJCD-DUXPYHPUSA-N
XLogP1.82
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
3-(1,2,3,4-tetrahydroisoquinolin-7-yl)prop-2-enoic acid
CID 169460589
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
7-(iodomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68876412
5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)penta-2,4-dienoic acid
CID 86034884
(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 59158660
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 170350197
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
5-(2,2-difluoroethenyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 141148714
8-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 18536400
6-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118007702

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 70302477) is 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)/C=C/c1ccc2c(c1)CN(C(=O)O)CC2.
What is the InChIKey of 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YCDBKUDHDCXJCD-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12(16)4-2-9-1-3-10-5-6-14(13(17)18)8-11(10)7-9/h1-4,7H,5-6,8H2,(H,15,16)(H,17,18)/b4-2+.
What are the key properties of 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-carboxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 70302477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).