1-(2-chloro-5-iodophenyl)butane-1,3-dione

C10H8ClIO2 — CID 20663973

IUPAC1-(2-chloro-5-iodophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C10H8ClIO2/c1-6(13)4-10(14)8-5-7(12)2-3-9(8)11/h2-3,5H,4H2,1H3
InChIKeyABJIYPNAYNBZMJ-UHFFFAOYSA-N
MW322.53 g/mol
LogP3.11
Rot. Bonds3

About 1-(2-chloro-5-iodophenyl)butane-1,3-dione

1-(2-chloro-5-iodophenyl)butane-1,3-dione (PubChem CID 20663973) has the molecular formula C10H8ClIO2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 1-(2-chloro-5-iodophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-chloro-5-iodophenyl)butane-1,3-dione
PubChem CID20663973
Molecular FormulaC10H8ClIO2
Molecular Weight322.53 g/mol
Exact Mass321.93
IUPAC Name1-(2-chloro-5-iodophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1cc(I)ccc1Cl
InChIInChI=1S/C10H8ClIO2/c1-6(13)4-10(14)8-5-7(12)2-3-9(8)11/h2-3,5H,4H2,1H3
InChIKeyABJIYPNAYNBZMJ-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
4-chloro-3-(3-oxobutanoyl)benzamide
CID 139744464
2-(2-chloro-5-iodophenyl)-2-oxoacetamide
CID 139220449
sodium;1-(4,5-dichloro-2-hydroxyphenyl)butane-1,3-dione;hydride
CID 70426712
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
N-(4-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
2-chloro-5-iodo-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 1297056
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
2-chloro-N-(4-ethoxyphenyl)-5-iodobenzamide
CID 1118900
2-chloro-N-(2-chloro-4-iodophenyl)acetamide
CID 43701527
1-(2-acetylphenyl)butane-1,3-dione
CID 56993982

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-iodophenyl)butane-1,3-dione?
The IUPAC name of 1-(2-chloro-5-iodophenyl)butane-1,3-dione (CID 20663973) is 1-(2-chloro-5-iodophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2-chloro-5-iodophenyl)butane-1,3-dione?
The canonical SMILES for 1-(2-chloro-5-iodophenyl)butane-1,3-dione is CC(=O)CC(=O)c1cc(I)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-iodophenyl)butane-1,3-dione?
The InChIKey is ABJIYPNAYNBZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIO2/c1-6(13)4-10(14)8-5-7(12)2-3-9(8)11/h2-3,5H,4H2,1H3.
What are the key properties of 1-(2-chloro-5-iodophenyl)butane-1,3-dione?
1-(2-chloro-5-iodophenyl)butane-1,3-dione has a molecular weight of 322.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-iodophenyl)butane-1,3-dione is sourced from PubChem (CID 20663973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).