ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid

C19H26N2O4 — CID 178053081

IUPACethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESC/C=C\C1=C(C)C(=O)N(Cc2cccc(C(=O)O)n2)C1=O.CC.CC
InChIInChI=1S/C15H14N2O4.2C2H6/c1-3-5-11-9(2)13(18)17(14(11)19)8-10-6-4-7-12(16-10)15(20)21;2*1-2/h3-7H,8H2,1-2H3,(H,20,21);2*1-2H3/b5-3-;;
InChIKeyPSVYUXOOIJHXTE-ORIPCLHRSA-N
MW346.43 g/mol
LogP3.59
Rot. Bonds4

About ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid

ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 178053081) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID178053081
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESC/C=C\C1=C(C)C(=O)N(Cc2cccc(C(=O)O)n2)C1=O.CC.CC
InChIInChI=1S/C15H14N2O4.2C2H6/c1-3-5-11-9(2)13(18)17(14(11)19)8-10-6-4-7-12(16-10)15(20)21;2*1-2/h3-7H,8H2,1-2H3,(H,20,21);2*1-2H3/b5-3-;;
InChIKeyPSVYUXOOIJHXTE-ORIPCLHRSA-N
XLogP3.59
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyridine-2-carboxylic acid
CID 106903622
6-[(3,3-dimethyl-2-oxoindol-1-yl)methyl]pyridine-2-carboxylic acid
CID 178053194
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
ethane;6-(methylaminomethyl)pyridine-2-carboxylic acid
CID 166148097
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
6-(hydroxymethyl)pyridine-2-carboxylic acid;hydrochloride
CID 146675255
6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid
CID 106903727
6-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904239
6-[(1,3-dioxo-1,2-benzothiazol-2-yl)methyl]pyridine-2-carboxylic acid
CID 178053228
6-[(3-bromo-2-oxo-1-pyridinyl)methyl]pyridine-2-carboxylic acid
CID 106903799
6-(fluoromethyl)pyridine-2-carboxylic acid;iridium
CID 58621414

Frequently Asked Questions

What is the IUPAC name of ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid (CID 178053081) is ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid is C/C=C\C1=C(C)C(=O)N(Cc2cccc(C(=O)O)n2)C1=O.CC.CC.
What is the InChIKey of ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is PSVYUXOOIJHXTE-ORIPCLHRSA-N. The full InChI is InChI=1S/C15H14N2O4.2C2H6/c1-3-5-11-9(2)13(18)17(14(11)19)8-10-6-4-7-12(16-10)15(20)21;2*1-2/h3-7H,8H2,1-2H3,(H,20,21);2*1-2H3/b5-3-;;.
What are the key properties of ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid?
ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[[3-methyl-2,5-dioxo-4-[(Z)-prop-1-enyl]pyrrol-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 178053081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).