2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid

C15H12N2O4 — CID 79271415

IUPAC2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C15H12N2O4/c1-2-7-17(9-13(18)19)15(21)11-8-16-12-6-4-3-5-10(12)14(11)20/h1,3-6,8H,7,9H2,(H,16,20)(H,18,19)
InChIKeyDCXIRXXNRGPTCM-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.69
Rot. Bonds4

About 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid

2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79271415) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79271415
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C15H12N2O4/c1-2-7-17(9-13(18)19)15(21)11-8-16-12-6-4-3-5-10(12)14(11)20/h1,3-6,8H,7,9H2,(H,16,20)(H,18,19)
InChIKeyDCXIRXXNRGPTCM-UHFFFAOYSA-N
XLogP0.69
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-(4-oxo-1H-quinoline-3-carbonyl)amino]acetic acid
CID 61021751
N-ethyl-4-oxo-1H-quinoline-3-carbohydrazide
CID 121014787
N-(cyclopropylmethyl)-2-(1H-indol-3-yl)-N-prop-2-ynylacetamide
CID 115532673
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
N,4-dioxo-1H-quinoline-3-carboxamide
CID 118327935
N-methyl-4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1H-quinoline-3-carboxamide
CID 39920536
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
4-oxo-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-quinoline-3-carboxamide
CID 60553799
N-cyano-4-oxo-1H-quinoline-3-carboxamide
CID 79195085
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 111451138
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid (CID 79271415) is 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is DCXIRXXNRGPTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-2-7-17(9-13(18)19)15(21)11-8-16-12-6-4-3-5-10(12)14(11)20/h1,3-6,8H,7,9H2,(H,16,20)(H,18,19).
What are the key properties of 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 284.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1H-quinoline-3-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).