3-iodo-4-methoxynaphthalene-1-carbaldehyde

C12H9IO2 — CID 90656473

IUPAC3-iodo-4-methoxynaphthalene-1-carbaldehyde
SMILESCOc1c(I)cc(C=O)c2ccccc12
InChIInChI=1S/C12H9IO2/c1-15-12-10-5-3-2-4-9(10)8(7-14)6-11(12)13/h2-7H,1H3
InChIKeyYZBDTDDJLMKGKE-UHFFFAOYSA-N
MW312.11 g/mol
LogP3.27
Rot. Bonds2

About 3-iodo-4-methoxynaphthalene-1-carbaldehyde

3-iodo-4-methoxynaphthalene-1-carbaldehyde (PubChem CID 90656473) has the molecular formula C12H9IO2 and a molecular weight of 312.11 g/mol. Its IUPAC name is 3-iodo-4-methoxynaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name3-iodo-4-methoxynaphthalene-1-carbaldehyde
PubChem CID90656473
Molecular FormulaC12H9IO2
Molecular Weight312.11 g/mol
Exact Mass311.96
IUPAC Name3-iodo-4-methoxynaphthalene-1-carbaldehyde
SMILESCOc1c(I)cc(C=O)c2ccccc12
InChIInChI=1S/C12H9IO2/c1-15-12-10-5-3-2-4-9(10)8(7-14)6-11(12)13/h2-7H,1H3
InChIKeyYZBDTDDJLMKGKE-UHFFFAOYSA-N
XLogP3.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cra 13
CID 9799417
6-Methoxy-alpha-tetralone
CID 14112
Menbutone
CID 71818
6-Methoxy-2-naphthaldehyde
CID 76991
3-Methoxy-7H-benz(de)anthracen-7-one
CID 77267
1-(6-Methoxy-2-naphthalenyl)-1-propanone
CID 75913
6-Methoxy-2-Naphthoic Acid
CID 349181
4-Hydroxy-1-naphthaldehyde
CID 344290
2,6-Dimethoxyanthracene-9,10-dione
CID 4589998
5-Methoxytetralone
CID 36620
2-Acetyl-6-methoxynaphthalene
CID 77506
2-Methoxy-1-naphthaldehyde
CID 79352

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxynaphthalene-1-carbaldehyde?
The IUPAC name of 3-iodo-4-methoxynaphthalene-1-carbaldehyde (CID 90656473) is 3-iodo-4-methoxynaphthalene-1-carbaldehyde.
What is the SMILES notation for 3-iodo-4-methoxynaphthalene-1-carbaldehyde?
The canonical SMILES for 3-iodo-4-methoxynaphthalene-1-carbaldehyde is COc1c(I)cc(C=O)c2ccccc12.
What is the InChIKey of 3-iodo-4-methoxynaphthalene-1-carbaldehyde?
The InChIKey is YZBDTDDJLMKGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IO2/c1-15-12-10-5-3-2-4-9(10)8(7-14)6-11(12)13/h2-7H,1H3.
What are the key properties of 3-iodo-4-methoxynaphthalene-1-carbaldehyde?
3-iodo-4-methoxynaphthalene-1-carbaldehyde has a molecular weight of 312.11 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 90656473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).