6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid

C13H17N3O4 — CID 10356245

IUPAC6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCN(C)CCNC(=O)/C=C/c1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H17N3O4/c1-16(2)8-7-14-11(17)6-4-9-3-5-10(13(19)20)12(18)15-9/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b6-4+
InChIKeyAZHVXWXSWLUHFG-GQCTYLIASA-N
MW279.30 g/mol
LogP-0.24
Rot. Bonds6

About 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid

6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 10356245) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID10356245
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCN(C)CCNC(=O)/C=C/c1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C13H17N3O4/c1-16(2)8-7-14-11(17)6-4-9-3-5-10(13(19)20)12(18)15-9/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b6-4+
InChIKeyAZHVXWXSWLUHFG-GQCTYLIASA-N
XLogP-0.24
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 10356245) is 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid is CN(C)CCNC(=O)/C=C/c1ccc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is AZHVXWXSWLUHFG-GQCTYLIASA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16(2)8-7-14-11(17)6-4-9-3-5-10(13(19)20)12(18)15-9/h3-6H,7-8H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)/b6-4+.
What are the key properties of 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid?
6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[2-(dimethylamino)ethylamino]-3-oxoprop-1-enyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 10356245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).