3-(1-amino-2-iodoethyl)benzaldehyde

C9H10INO — CID 89234657

IUPAC3-(1-amino-2-iodoethyl)benzaldehyde
SMILESNC(CI)c1cccc(C=O)c1
InChIInChI=1S/C9H10INO/c10-5-9(11)8-3-1-2-7(4-8)6-12/h1-4,6,9H,5,11H2
InChIKeyXKVNTOINELQIOE-UHFFFAOYSA-N
MW275.09 g/mol
LogP1.93
Rot. Bonds3

About 3-(1-amino-2-iodoethyl)benzaldehyde

3-(1-amino-2-iodoethyl)benzaldehyde (PubChem CID 89234657) has the molecular formula C9H10INO and a molecular weight of 275.09 g/mol. Its IUPAC name is 3-(1-amino-2-iodoethyl)benzaldehyde.

Molecular Properties

Compound Name3-(1-amino-2-iodoethyl)benzaldehyde
PubChem CID89234657
Molecular FormulaC9H10INO
Molecular Weight275.09 g/mol
Exact Mass274.98
IUPAC Name3-(1-amino-2-iodoethyl)benzaldehyde
SMILESNC(CI)c1cccc(C=O)c1
InChIInChI=1S/C9H10INO/c10-5-9(11)8-3-1-2-7(4-8)6-12/h1-4,6,9H,5,11H2
InChIKeyXKVNTOINELQIOE-UHFFFAOYSA-N
XLogP1.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 51.93
H-Bond Donors ≤ 51
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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Related Compounds

3-[chloro-(3-formylphenyl)methyl]benzaldehyde
CID 57015313
3-(1-fluoroethyl)benzaldehyde
CID 83856182
3-(1-bromo-2-oxoethyl)benzaldehyde
CID 174741180
3-(4-oxobutan-2-yl)benzaldehyde
CID 174605673
3-(1-fluoro-2-methylpropyl)benzaldehyde
CID 83856184
3-pentan-2-ylbenzaldehyde
CID 139685912
4-(3-formylphenyl)-3,4-dihydroxybutanamide
CID 171898794
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
benzene-1,3-dicarbaldehyde;ethane
CID 91375977
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-amino-3-(3-tert-butylphenyl)propanoic acid;3-tert-butylbenzaldehyde;methane;propanedioic acid
CID 162020748
CID 134861589
CID 134861589

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-iodoethyl)benzaldehyde?
The IUPAC name of 3-(1-amino-2-iodoethyl)benzaldehyde (CID 89234657) is 3-(1-amino-2-iodoethyl)benzaldehyde.
What is the SMILES notation for 3-(1-amino-2-iodoethyl)benzaldehyde?
The canonical SMILES for 3-(1-amino-2-iodoethyl)benzaldehyde is NC(CI)c1cccc(C=O)c1.
What is the InChIKey of 3-(1-amino-2-iodoethyl)benzaldehyde?
The InChIKey is XKVNTOINELQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO/c10-5-9(11)8-3-1-2-7(4-8)6-12/h1-4,6,9H,5,11H2.
What are the key properties of 3-(1-amino-2-iodoethyl)benzaldehyde?
3-(1-amino-2-iodoethyl)benzaldehyde has a molecular weight of 275.09 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-iodoethyl)benzaldehyde is sourced from PubChem (CID 89234657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).