4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid

C17H12I3NO5 — CID 22341992

IUPAC4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid
SMILESCCc1c(I)c(C(C)=O)c(I)c(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1I
InChIInChI=1S/C17H12I3NO5/c1-3-9-14(18)12(7(2)22)16(20)13(15(9)19)8-4-5-10(17(23)24)11(6-8)21(25)26/h4-6H,3H2,1-2H3,(H,23,24)
InChIKeyHTTVRDXKZJKKLT-UHFFFAOYSA-N
MW691.00 g/mol
LogP5.54
Rot. Bonds5

About 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid

4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid (PubChem CID 22341992) has the molecular formula C17H12I3NO5 and a molecular weight of 691.00 g/mol. Its IUPAC name is 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid
PubChem CID22341992
Molecular FormulaC17H12I3NO5
Molecular Weight691.00 g/mol
Exact Mass690.78
IUPAC Name4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid
SMILESCCc1c(I)c(C(C)=O)c(I)c(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1I
InChIInChI=1S/C17H12I3NO5/c1-3-9-14(18)12(7(2)22)16(20)13(15(9)19)8-4-5-10(17(23)24)11(6-8)21(25)26/h4-6H,3H2,1-2H3,(H,23,24)
InChIKeyHTTVRDXKZJKKLT-UHFFFAOYSA-N
XLogP5.54
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.00
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
4-carboxy-3-nitrophenolate
CID 54708016
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
4-methyl-2-[4-(2-methylpropylsulfanyl)-3-nitrophenyl]benzene-1,3-dicarboxylic acid
CID 174772418
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid (CID 22341992) is 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid is CCc1c(I)c(C(C)=O)c(I)c(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1I.
What is the InChIKey of 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid?
The InChIKey is HTTVRDXKZJKKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I3NO5/c1-3-9-14(18)12(7(2)22)16(20)13(15(9)19)8-4-5-10(17(23)24)11(6-8)21(25)26/h4-6H,3H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid?
4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid has a molecular weight of 691.00 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 22341992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).