(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid

C13H13NO3 — CID 721642

IUPAC(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/b8-7+
InChIKeyCBGATFOXQAAEQZ-BQYQJAHWSA-N
MW231.25 g/mol
LogP1.61
Rot. Bonds2

About (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 721642) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid
PubChem CID721642
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCCc2ccccc21
InChIInChI=1S/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/b8-7+
InChIKeyCBGATFOXQAAEQZ-BQYQJAHWSA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid (CID 721642) is (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCCc2ccccc21.
What is the InChIKey of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is CBGATFOXQAAEQZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/b8-7+.
What are the key properties of (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 721642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).