2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid

C13H16INO4 — CID 70467899

IUPAC2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16INO4/c1-13(2,3)7-10(12(16)17)9-5-4-8(14)6-11(9)15(18)19/h4-6,10H,7H2,1-3H3,(H,16,17)
InChIKeySRAUVSLMZWWFGO-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.80
Rot. Bonds4

About 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid

2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid (PubChem CID 70467899) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid
PubChem CID70467899
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Name2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(C(=O)O)c1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16INO4/c1-13(2,3)7-10(12(16)17)9-5-4-8(14)6-11(9)15(18)19/h4-6,10H,7H2,1-3H3,(H,16,17)
InChIKeySRAUVSLMZWWFGO-UHFFFAOYSA-N
XLogP3.80
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(2-amino-3-nitrophenyl)-4,4-dimethylpentanoic acid
CID 106987389
1-(4-iodo-2-nitrophenyl)propan-1-ol
CID 66830956
3-(4-iodo-2-nitrophenyl)butan-2-amine
CID 66080762
2-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
1-(2-chloro-4-methylpentan-3-yl)-4-iodo-2-nitrobenzene
CID 66081366
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
2-(5-tert-butyl-2-hydroxyphenyl)-4,4-dimethylpentanoic acid
CID 175095952

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid?
The IUPAC name of 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid (CID 70467899) is 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid is CC(C)(C)CC(C(=O)O)c1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid?
The InChIKey is SRAUVSLMZWWFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4/c1-13(2,3)7-10(12(16)17)9-5-4-8(14)6-11(9)15(18)19/h4-6,10H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid?
2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid has a molecular weight of 377.18 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitrophenyl)-4,4-dimethylpentanoic acid is sourced from PubChem (CID 70467899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).