1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

C14H17NO2 — CID 60840478

IUPAC1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESC/C=C/CN1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO2/c1-2-3-9-15-10-5-7-11-12(14(16)17)6-4-8-13(11)15/h2-4,6,8H,5,7,9-10H2,1H3,(H,16,17)/b3-2+
InChIKeyUFPYXYSBVNLDCV-NSCUHMNNSA-N
MW231.30 g/mol
LogP2.71
Rot. Bonds3

About 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid

1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 60840478) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID60840478
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESC/C=C/CN1CCCc2c(C(=O)O)cccc21
InChIInChI=1S/C14H17NO2/c1-2-3-9-15-10-5-7-11-12(14(16)17)6-4-8-13(11)15/h2-4,6,8H,5,7,9-10H2,1H3,(H,16,17)/b3-2+
InChIKeyUFPYXYSBVNLDCV-NSCUHMNNSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoroethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 80695916
1-[2-(dimethylamino)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 54926085
1-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839962
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 56828575
1-(2-bromoprop-2-enyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60873220
1-[2-(2-acetylhydrazinyl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839961
1-(2-propoxyethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 106454610
1-[2-oxo-2-(propylamino)ethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60840475
1-[(3-methylpyrazin-2-yl)methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 167806762
1-(3-methoxy-3-methylbutanoyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 103018301
1-[[1-(cyanomethyl)cyclopropyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65496320
1-(pyridin-2-ylmethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60838604

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 60840478) is 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is C/C=C/CN1CCCc2c(C(=O)O)cccc21.
What is the InChIKey of 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is UFPYXYSBVNLDCV-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-9-15-10-5-7-11-12(14(16)17)6-4-8-13(11)15/h2-4,6,8H,5,7,9-10H2,1H3,(H,16,17)/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid?
1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 231.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 60840478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).