2-iodyl-4-methylbenzaldehyde

C8H7IO3 — CID 172555476

IUPAC2-iodyl-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(I(=O)=O)c1
InChIInChI=1S/C8H7IO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3
InChIKeyDKSNSXRONNIJCR-UHFFFAOYSA-N
MW278.05 g/mol
LogP2.17
Rot. Bonds2

About 2-iodyl-4-methylbenzaldehyde

2-iodyl-4-methylbenzaldehyde (PubChem CID 172555476) has the molecular formula C8H7IO3 and a molecular weight of 278.05 g/mol. Its IUPAC name is 2-iodyl-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-iodyl-4-methylbenzaldehyde
PubChem CID172555476
Molecular FormulaC8H7IO3
Molecular Weight278.05 g/mol
Exact Mass277.94
IUPAC Name2-iodyl-4-methylbenzaldehyde
SMILESCc1ccc(C=O)c(I(=O)=O)c1
InChIInChI=1S/C8H7IO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3
InChIKeyDKSNSXRONNIJCR-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 143927164
CID 143927164
2-ethyl-4-methylbenzaldehyde
CID 58929233
2,5-dimethylbenzaldehyde;ethane
CID 142106726
2-(2-aminopropan-2-yl)-4-methylbenzaldehyde
CID 117277629
2-methanimidoyl-4-methylbenzaldehyde
CID 22447756
ethane;2-fluoro-5-methylbenzaldehyde
CID 144639073
2-(2-hydroxy-6-methylphenyl)-4-methylbenzaldehyde
CID 139758030
4-methyl-2-(4-sulfanylbut-1-enyl)benzaldehyde
CID 170478224
2,4-dimethylbenzaldehyde;2-hydroxy-4-methylbenzaldehyde;methane
CID 161019797
4-methyl-2-(methylaminooxy)benzaldehyde
CID 145163074
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
1-hydroxy-6-methylnaphthalene-2-carbaldehyde
CID 90141664

Frequently Asked Questions

What is the IUPAC name of 2-iodyl-4-methylbenzaldehyde?
The IUPAC name of 2-iodyl-4-methylbenzaldehyde (CID 172555476) is 2-iodyl-4-methylbenzaldehyde.
What is the SMILES notation for 2-iodyl-4-methylbenzaldehyde?
The canonical SMILES for 2-iodyl-4-methylbenzaldehyde is Cc1ccc(C=O)c(I(=O)=O)c1.
What is the InChIKey of 2-iodyl-4-methylbenzaldehyde?
The InChIKey is DKSNSXRONNIJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3.
What are the key properties of 2-iodyl-4-methylbenzaldehyde?
2-iodyl-4-methylbenzaldehyde has a molecular weight of 278.05 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodyl-4-methylbenzaldehyde is sourced from PubChem (CID 172555476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).