6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid

C16H16N2O4 — CID 170489669

IUPAC6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(=O)NCCC=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIInChI=1S/C16H16N2O4/c1-10(19)17-7-3-2-4-11-5-6-14-12(8-11)15(20)13(9-18-14)16(21)22/h2,4-6,8-9H,3,7H2,1H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyPUQOUJULMWYMMJ-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.77
Rot. Bonds5

About 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid

6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 170489669) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID170489669
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(=O)NCCC=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1
InChIInChI=1S/C16H16N2O4/c1-10(19)17-7-3-2-4-11-5-6-14-12(8-11)15(20)13(9-18-14)16(21)22/h2,4-6,8-9H,3,7H2,1H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyPUQOUJULMWYMMJ-UHFFFAOYSA-N
XLogP1.77
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-acetamidobut-1-enyl)-1H-indole-3-carboxylate
CID 170489633
6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 170493246
5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170487699
6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 170808826
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-1H-indole-3-carboxylic acid
CID 169468298
5-(3-aminoprop-1-enyl)-1H-indole-3-carboxylic acid
CID 169464273
N-[4-(1H-indol-5-yl)but-3-enyl]acetamide
CID 170488817
7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
N-[4-(1H-indol-6-yl)but-3-enyl]acetamide
CID 170488820
5-(4-ethoxy-4-oxobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170796928
N-[4-(5-cyano-6-oxo-1H-pyridin-3-yl)but-3-enyl]acetamide
CID 170488645
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 170489669) is 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid is CC(=O)NCCC=Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1.
What is the InChIKey of 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is PUQOUJULMWYMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(19)17-7-3-2-4-11-5-6-14-12(8-11)15(20)13(9-18-14)16(21)22/h2,4-6,8-9H,3,7H2,1H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 170489669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).