4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid

C11H12Cl2N2O3 — CID 43240294

IUPAC4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O3/c1-15(4-2-3-9(16)17)11(18)7-5-8(12)10(13)14-6-7/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyWAMRRLPJTWRMIW-UHFFFAOYSA-N
MW291.13 g/mol
LogP2.33
Rot. Bonds5

About 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid

4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid (PubChem CID 43240294) has the molecular formula C11H12Cl2N2O3 and a molecular weight of 291.13 g/mol. Its IUPAC name is 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
PubChem CID43240294
Molecular FormulaC11H12Cl2N2O3
Molecular Weight291.13 g/mol
Exact Mass290.02
IUPAC Name4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2N2O3/c1-15(4-2-3-9(16)17)11(18)7-5-8(12)10(13)14-6-7/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyWAMRRLPJTWRMIW-UHFFFAOYSA-N
XLogP2.33
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-N-[3-(dimethylamino)propyl]-N-methylpyridine-3-carboxamide
CID 63695366
methyl 3-[(5,6-dichloropyridine-3-carbonyl)-methylamino]propanoate
CID 55030990
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
5,6-dichloro-N-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 43243474
5,6-dichloro-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-3-carboxamide
CID 60699347
5,6-dichloro-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 43564503
4-[(7-chloro-1,3-benzodioxole-5-carbonyl)-methylamino]butanoic acid
CID 43240410
4-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 43565635
5,6-dichloro-N-[(2-fluorophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 60628265
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
5,6-dichloro-N-methyl-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
CID 43396646
4-[methyl-[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 119346931

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid (CID 43240294) is 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid?
The InChIKey is WAMRRLPJTWRMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O3/c1-15(4-2-3-9(16)17)11(18)7-5-8(12)10(13)14-6-7/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid?
4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid has a molecular weight of 291.13 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloropyridine-3-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 43240294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).