6-acetyl-2-iodo-3-nitrobenzaldehyde

C9H6INO4 — CID 171017070

IUPAC6-acetyl-2-iodo-3-nitrobenzaldehyde
SMILESCC(=O)c1ccc([N+](=O)[O-])c(I)c1C=O
InChIInChI=1S/C9H6INO4/c1-5(13)6-2-3-8(11(14)15)9(10)7(6)4-12/h2-4H,1H3
InChIKeyMWGDHJSBFHEGGU-UHFFFAOYSA-N
MW319.05 g/mol
LogP2.21
Rot. Bonds3

About 6-acetyl-2-iodo-3-nitrobenzaldehyde

6-acetyl-2-iodo-3-nitrobenzaldehyde (PubChem CID 171017070) has the molecular formula C9H6INO4 and a molecular weight of 319.05 g/mol. Its IUPAC name is 6-acetyl-2-iodo-3-nitrobenzaldehyde.

Molecular Properties

Compound Name6-acetyl-2-iodo-3-nitrobenzaldehyde
PubChem CID171017070
Molecular FormulaC9H6INO4
Molecular Weight319.05 g/mol
Exact Mass318.93
IUPAC Name6-acetyl-2-iodo-3-nitrobenzaldehyde
SMILESCC(=O)c1ccc([N+](=O)[O-])c(I)c1C=O
InChIInChI=1S/C9H6INO4/c1-5(13)6-2-3-8(11(14)15)9(10)7(6)4-12/h2-4H,1H3
InChIKeyMWGDHJSBFHEGGU-UHFFFAOYSA-N
XLogP2.21
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.05
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

6-hydroxy-2-iodo-3-nitrobenzaldehyde
CID 19069473
1-(3-amino-2-iodo-4-nitrophenyl)ethanone
CID 171027277
2-acetyl-3-bromo-6-nitrobenzaldehyde
CID 171003778
3-acetyl-6-fluoro-2-nitrobenzaldehyde
CID 171014526
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
2-acetyl-4-methoxy-6-nitrobenzaldehyde
CID 171022621
methyl 2-formyl-3-methyl-4-nitrobenzoate
CID 156780606
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
2-formyl-6-iodo-3-nitrobenzamide
CID 171016348
6-acetyl-2-amino-3-nitrobenzonitrile
CID 171014059
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-iodo-3-nitrobenzaldehyde?
The IUPAC name of 6-acetyl-2-iodo-3-nitrobenzaldehyde (CID 171017070) is 6-acetyl-2-iodo-3-nitrobenzaldehyde.
What is the SMILES notation for 6-acetyl-2-iodo-3-nitrobenzaldehyde?
The canonical SMILES for 6-acetyl-2-iodo-3-nitrobenzaldehyde is CC(=O)c1ccc([N+](=O)[O-])c(I)c1C=O.
What is the InChIKey of 6-acetyl-2-iodo-3-nitrobenzaldehyde?
The InChIKey is MWGDHJSBFHEGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO4/c1-5(13)6-2-3-8(11(14)15)9(10)7(6)4-12/h2-4H,1H3.
What are the key properties of 6-acetyl-2-iodo-3-nitrobenzaldehyde?
6-acetyl-2-iodo-3-nitrobenzaldehyde has a molecular weight of 319.05 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-iodo-3-nitrobenzaldehyde is sourced from PubChem (CID 171017070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).