3-iodo-5-nitrobenzaldehyde

C7H4INO3 — CID 71742603

IUPAC3-iodo-5-nitrobenzaldehyde
SMILESO=Cc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4INO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
InChIKeyNMHQMPOORDLZLS-UHFFFAOYSA-N
MW277.02 g/mol
LogP2.01
Rot. Bonds2

About 3-iodo-5-nitrobenzaldehyde

3-iodo-5-nitrobenzaldehyde (PubChem CID 71742603) has the molecular formula C7H4INO3 and a molecular weight of 277.02 g/mol. Its IUPAC name is 3-iodo-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-iodo-5-nitrobenzaldehyde
PubChem CID71742603
Molecular FormulaC7H4INO3
Molecular Weight277.02 g/mol
Exact Mass276.92
IUPAC Name3-iodo-5-nitrobenzaldehyde
SMILESO=Cc1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4INO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
InChIKeyNMHQMPOORDLZLS-UHFFFAOYSA-N
XLogP2.01
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.02
LogP ≤ 52.01
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethenyl-3-iodo-5-nitrobenzene
CID 118269136
3-hydroxy-5-nitrobenzaldehyde
CID 10580244
2-[(3-iodo-5-nitrophenyl)methylideneamino]guanidine
CID 168592777
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
3-bromo-5-nitrobenzaldehyde;methoxymethane
CID 176928747
1,4-diazabicyclo[2.2.2]octane;bis(1-iodo-3,5-dinitrobenzene)
CID 139194345
3-(hydroxymethoxy)-5-nitrobenzaldehyde
CID 142809065
CID 175409039
CID 175409039
3-(4-bromobut-1-enyl)-5-nitrobenzaldehyde
CID 170498120
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
1-ethylsulfanyl-3-iodo-5-nitrobenzene
CID 91876510

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-nitrobenzaldehyde?
The IUPAC name of 3-iodo-5-nitrobenzaldehyde (CID 71742603) is 3-iodo-5-nitrobenzaldehyde.
What is the SMILES notation for 3-iodo-5-nitrobenzaldehyde?
The canonical SMILES for 3-iodo-5-nitrobenzaldehyde is O=Cc1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-iodo-5-nitrobenzaldehyde?
The InChIKey is NMHQMPOORDLZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4INO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H.
What are the key properties of 3-iodo-5-nitrobenzaldehyde?
3-iodo-5-nitrobenzaldehyde has a molecular weight of 277.02 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-nitrobenzaldehyde is sourced from PubChem (CID 71742603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).