4-(3-chloropropanoyl)-2-iodobenzaldehyde

C10H8ClIO2 — CID 118812658

IUPAC4-(3-chloropropanoyl)-2-iodobenzaldehyde
SMILESO=Cc1ccc(C(=O)CCCl)cc1I
InChIInChI=1S/C10H8ClIO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5-6H,3-4H2
InChIKeyDSZJIKUYXAHQBW-UHFFFAOYSA-N
MW322.53 g/mol
LogP2.92
Rot. Bonds4

About 4-(3-chloropropanoyl)-2-iodobenzaldehyde

4-(3-chloropropanoyl)-2-iodobenzaldehyde (PubChem CID 118812658) has the molecular formula C10H8ClIO2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 4-(3-chloropropanoyl)-2-iodobenzaldehyde.

Molecular Properties

Compound Name4-(3-chloropropanoyl)-2-iodobenzaldehyde
PubChem CID118812658
Molecular FormulaC10H8ClIO2
Molecular Weight322.53 g/mol
Exact Mass321.93
IUPAC Name4-(3-chloropropanoyl)-2-iodobenzaldehyde
SMILESO=Cc1ccc(C(=O)CCCl)cc1I
InChIInChI=1S/C10H8ClIO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5-6H,3-4H2
InChIKeyDSZJIKUYXAHQBW-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropanoyl)-2-iodobenzaldehyde?
The IUPAC name of 4-(3-chloropropanoyl)-2-iodobenzaldehyde (CID 118812658) is 4-(3-chloropropanoyl)-2-iodobenzaldehyde.
What is the SMILES notation for 4-(3-chloropropanoyl)-2-iodobenzaldehyde?
The canonical SMILES for 4-(3-chloropropanoyl)-2-iodobenzaldehyde is O=Cc1ccc(C(=O)CCCl)cc1I.
What is the InChIKey of 4-(3-chloropropanoyl)-2-iodobenzaldehyde?
The InChIKey is DSZJIKUYXAHQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClIO2/c11-4-3-10(14)7-1-2-8(6-13)9(12)5-7/h1-2,5-6H,3-4H2.
What are the key properties of 4-(3-chloropropanoyl)-2-iodobenzaldehyde?
4-(3-chloropropanoyl)-2-iodobenzaldehyde has a molecular weight of 322.53 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropanoyl)-2-iodobenzaldehyde is sourced from PubChem (CID 118812658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).