2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid

C15H18N2O3 — CID 117099630

IUPAC2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid
SMILESC=CCN1C(=O)CCc2cc(N(C)CC(=O)O)ccc21
InChIInChI=1S/C15H18N2O3/c1-3-8-17-13-6-5-12(16(2)10-15(19)20)9-11(13)4-7-14(17)18/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,19,20)
InChIKeyCYTRASPCJRRFIF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.67
Rot. Bonds5

About 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid

2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid (PubChem CID 117099630) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid
PubChem CID117099630
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid
SMILESC=CCN1C(=O)CCc2cc(N(C)CC(=O)O)ccc21
InChIInChI=1S/C15H18N2O3/c1-3-8-17-13-6-5-12(16(2)10-15(19)20)9-11(13)4-7-14(17)18/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,19,20)
InChIKeyCYTRASPCJRRFIF-UHFFFAOYSA-N
XLogP1.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid?
The IUPAC name of 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid (CID 117099630) is 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid is C=CCN1C(=O)CCc2cc(N(C)CC(=O)O)ccc21.
What is the InChIKey of 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid?
The InChIKey is CYTRASPCJRRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-8-17-13-6-5-12(16(2)10-15(19)20)9-11(13)4-7-14(17)18/h3,5-6,9H,1,4,7-8,10H2,2H3,(H,19,20).
What are the key properties of 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid?
2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-oxo-1-prop-2-enyl-3,4-dihydroquinolin-6-yl)amino]acetic acid is sourced from PubChem (CID 117099630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).