4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid

C13H12N2O5 — CID 77022800

IUPAC4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H12N2O5/c16-12(17)2-1-6-14-7-5-9-3-4-10(15(19)20)8-11(9)13(14)18/h1-4,8H,5-7H2,(H,16,17)
InChIKeyPJTFJTXQWAOSQR-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.23
Rot. Bonds4

About 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid

4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid (PubChem CID 77022800) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
PubChem CID77022800
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CCc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H12N2O5/c16-12(17)2-1-6-14-7-5-9-3-4-10(15(19)20)8-11(9)13(14)18/h1-4,8H,5-7H2,(H,16,17)
InChIKeyPJTFJTXQWAOSQR-UHFFFAOYSA-N
XLogP1.23
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
7-nitro-2-[2-(sulfanylmethyl)prop-2-enyl]-3,4-dihydroisoquinolin-1-one
CID 103073993
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
4-(6-nitroindol-1-yl)but-2-enoic acid
CID 76940715
4-(5-nitro-2,3-dihydroindol-1-yl)-4-oxobut-2-enoic acid
CID 4044459
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
2,2,2-trifluoro-1-(5-methylidene-7-nitro-2,4-dihydro-1H-3-benzazepin-3-yl)ethanone
CID 59621128
3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 18402173
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 18870954
1-[(2R)-2-hydroxy-3-(6-nitro-2,3-dihydroindol-1-yl)propyl]pyrrolidin-2-one
CID 99777481

Frequently Asked Questions

What is the IUPAC name of 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid?
The IUPAC name of 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid (CID 77022800) is 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid.
What is the SMILES notation for 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid?
The canonical SMILES for 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid is O=C(O)C=CCN1CCc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid?
The InChIKey is PJTFJTXQWAOSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-12(17)2-1-6-14-7-5-9-3-4-10(15(19)20)8-11(9)13(14)18/h1-4,8H,5-7H2,(H,16,17).
What are the key properties of 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid?
4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-nitro-1-oxo-3,4-dihydroisoquinolin-2-yl)but-2-enoic acid is sourced from PubChem (CID 77022800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).