5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid

C12H16N2O4 — CID 63852203

IUPAC5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)CCCOc1cncc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-14(2)11(15)4-3-5-18-10-6-9(12(16)17)7-13-8-10/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyLNBZFLNWWLNGFI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.03
Rot. Bonds6

About 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid

5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid (PubChem CID 63852203) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid
PubChem CID63852203
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid
SMILESCN(C)C(=O)CCCOc1cncc(C(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-14(2)11(15)4-3-5-18-10-6-9(12(16)17)7-13-8-10/h6-8H,3-5H2,1-2H3,(H,16,17)
InChIKeyLNBZFLNWWLNGFI-UHFFFAOYSA-N
XLogP1.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(dimethylamino)ethoxy]pyridine-3-carboxylic acid
CID 4738593
5-butoxypyridine-3-carboxylic acid
CID 63851154
5-(4-methoxybutoxy)pyridine-3-carboxylic acid
CID 104646807
5-hexoxypyridine-3-carboxylic acid
CID 63850317
5-(3,3,3-trifluoropropoxy)pyridine-3-carboxylic acid
CID 64553523
5-(5-hydroxypentoxy)pyridine-3-carboxylic acid
CID 63851859
N,N-dimethyl-4-pyridin-3-yloxybutanamide
CID 110486958
5-[2-(4-methoxyphenoxy)ethoxy]pyridine-3-carboxylic acid
CID 63851505
5-[2-(diethylamino)-2-oxoethoxy]pyridine-3-carboxylic acid
CID 63851867
5-[3-(4-chlorophenoxy)propoxy]pyridine-3-carboxylic acid
CID 63852389
5-(2-hydroxy-2-methylpropoxy)pyridine-3-carboxylic acid
CID 63851857
5-(2-pyridin-4-ylethoxy)pyridine-3-carboxylic acid
CID 55256220

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid (CID 63852203) is 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid is CN(C)C(=O)CCCOc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid?
The InChIKey is LNBZFLNWWLNGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14(2)11(15)4-3-5-18-10-6-9(12(16)17)7-13-8-10/h6-8H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid?
5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)-4-oxobutoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 63852203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).