3-chloro-2-iodobutanoic acid

C4H6ClIO2 — CID 131861443

IUPAC3-chloro-2-iodobutanoic acid
SMILESCC(Cl)C(I)C(=O)O
InChIInChI=1S/C4H6ClIO2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)
InChIKeyNSHKQXWKKAESHN-UHFFFAOYSA-N
MW248.45 g/mol
LogP1.50
Rot. Bonds2

About 3-chloro-2-iodobutanoic acid

3-chloro-2-iodobutanoic acid (PubChem CID 131861443) has the molecular formula C4H6ClIO2 and a molecular weight of 248.45 g/mol. Its IUPAC name is 3-chloro-2-iodobutanoic acid.

Molecular Properties

Compound Name3-chloro-2-iodobutanoic acid
PubChem CID131861443
Molecular FormulaC4H6ClIO2
Molecular Weight248.45 g/mol
Exact Mass247.91
IUPAC Name3-chloro-2-iodobutanoic acid
SMILESCC(Cl)C(I)C(=O)O
InChIInChI=1S/C4H6ClIO2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8)
InChIKeyNSHKQXWKKAESHN-UHFFFAOYSA-N
XLogP1.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-iodoacetic acid
CID 23426777
2,3-dichlorobutanoic acid
CID 534513
alumane;2-chloropropanoic acid
CID 173230355
3-chloro-2-sulfanylbutanoic acid
CID 91193887
3-iodo-4-methylpentan-2-one
CID 13331258
2-methylpropanoic acid
CID 173073412
2,3-diiodo-4-(methylamino)-4-oxobutanoic acid
CID 134572222
acetic acid;benzene;chloroform
CID 161093060
2-chloropropanoyl iodide
CID 19748093
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
acetic acid;acetyl chloride;iodoform;iodomethane;vanadium
CID 157338549
2-chloro-4-methyl-3-oxopentanoic acid
CID 18673001

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-iodobutanoic acid?
The IUPAC name of 3-chloro-2-iodobutanoic acid (CID 131861443) is 3-chloro-2-iodobutanoic acid.
What is the SMILES notation for 3-chloro-2-iodobutanoic acid?
The canonical SMILES for 3-chloro-2-iodobutanoic acid is CC(Cl)C(I)C(=O)O.
What is the InChIKey of 3-chloro-2-iodobutanoic acid?
The InChIKey is NSHKQXWKKAESHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClIO2/c1-2(5)3(6)4(7)8/h2-3H,1H3,(H,7,8).
What are the key properties of 3-chloro-2-iodobutanoic acid?
3-chloro-2-iodobutanoic acid has a molecular weight of 248.45 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-iodobutanoic acid is sourced from PubChem (CID 131861443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).