2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid

C14H15N3O3 — CID 117099633

IUPAC2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2CC#N
InChIInChI=1S/C14H15N3O3/c1-16(9-14(19)20)11-3-4-12-10(8-11)2-5-13(18)17(12)7-6-15/h3-4,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyBWYMLEOSBCTNMB-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.01
Rot. Bonds4

About 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid

2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid (PubChem CID 117099633) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
PubChem CID117099633
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2CC#N
InChIInChI=1S/C14H15N3O3/c1-16(9-14(19)20)11-3-4-12-10(8-11)2-5-13(18)17(12)7-6-15/h3-4,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyBWYMLEOSBCTNMB-UHFFFAOYSA-N
XLogP1.01
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid (CID 117099633) is 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid is CN(CC(=O)O)c1ccc2c(c1)CCC(=O)N2CC#N.
What is the InChIKey of 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
The InChIKey is BWYMLEOSBCTNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-16(9-14(19)20)11-3-4-12-10(8-11)2-5-13(18)17(12)7-6-15/h3-4,8H,2,5,7,9H2,1H3,(H,19,20).
What are the key properties of 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid?
2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid has a molecular weight of 273.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)-2-oxo-3,4-dihydroquinolin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 117099633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).