4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid

C9H7Cl2NO3 — CID 79780666

IUPAC4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO3/c10-5-3-6(11)9(12-4-5)7(13)1-2-8(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyCNEVFCROLHXDOW-UHFFFAOYSA-N
MW248.06 g/mol
LogP2.44
Rot. Bonds4

About 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid

4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid (PubChem CID 79780666) has the molecular formula C9H7Cl2NO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid
PubChem CID79780666
Molecular FormulaC9H7Cl2NO3
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1ncc(Cl)cc1Cl
InChIInChI=1S/C9H7Cl2NO3/c10-5-3-6(11)9(12-4-5)7(13)1-2-8(14)15/h3-4H,1-2H2,(H,14,15)
InChIKeyCNEVFCROLHXDOW-UHFFFAOYSA-N
XLogP2.44
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichloro-2-pyridinyl)pentane-1,4-dione
CID 165000552
1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one
CID 79786948
1-(3,5-dichloro-2-pyridinyl)decan-1-one
CID 79786254
1-(3,5-dichloro-2-pyridinyl)-3-thiophen-2-ylpropan-1-one
CID 79786683
1-(3,5-dichloro-2-pyridinyl)-2-(oxan-4-yl)ethanone
CID 79785846
1-(3,5-dichloro-2-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 79786943
cyclopropyl-(3,5-dichloro-2-pyridinyl)methanone
CID 79786695
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347309
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 160693178
4-(4,5-dichloro-2-hydroxyphenyl)-4-oxobutanoic acid
CID 82553941
1-(5-bromo-3-chloro-2-pyridinyl)propan-1-one
CID 174823193
3-(3,5-dichloro-2-pyridinyl)-3-propan-2-yloxyiminopropanoic acid
CID 154629739

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid (CID 79780666) is 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1ncc(Cl)cc1Cl.
What is the InChIKey of 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid?
The InChIKey is CNEVFCROLHXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c10-5-3-6(11)9(12-4-5)7(13)1-2-8(14)15/h3-4H,1-2H2,(H,14,15).
What are the key properties of 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid?
4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid has a molecular weight of 248.06 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-pyridinyl)-4-oxobutanoic acid is sourced from PubChem (CID 79780666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).