3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid

C13H15NO2 — CID 57367649

IUPAC3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
SMILESCN1CCCc2cc(C=CC(=O)O)ccc21
InChIInChI=1S/C13H15NO2/c1-14-8-2-3-11-9-10(4-6-12(11)14)5-7-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKeyPCWGKTAQBXMCJP-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.17
Rot. Bonds2

About 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid

3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid (PubChem CID 57367649) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
PubChem CID57367649
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
SMILESCN1CCCc2cc(C=CC(=O)O)ccc21
InChIInChI=1S/C13H15NO2/c1-14-8-2-3-11-9-10(4-6-12(11)14)5-7-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,15,16)
InChIKeyPCWGKTAQBXMCJP-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoate
CID 75418643
1-methyl-3,4-dihydro-2H-quinoline-6-carbaldehyde
CID 2793014
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 48980724
2-methyl-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-amine
CID 79329028
ethane;(NE)-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methylidene]hydroxylamine
CID 144840756
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]prop-2-enamide
CID 49024890
N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 91942816
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 48988547
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
3-methyl-7-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)octa-2,4,6-trienoic acid
CID 54052728
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)prop-2-enoic acid
CID 71362115
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid (CID 57367649) is 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid is CN1CCCc2cc(C=CC(=O)O)ccc21.
What is the InChIKey of 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid?
The InChIKey is PCWGKTAQBXMCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-14-8-2-3-11-9-10(4-6-12(11)14)5-7-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid?
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid is sourced from PubChem (CID 57367649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).