2-(2-iodo-4-nitrophenyl)pentanoic acid

C11H12INO4 — CID 104572013

IUPAC2-(2-iodo-4-nitrophenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H12INO4/c1-2-3-9(11(14)15)8-5-4-7(13(16)17)6-10(8)12/h4-6,9H,2-3H2,1H3,(H,14,15)
InChIKeyUNTIZVTXNMGPLQ-UHFFFAOYSA-N
MW349.12 g/mol
LogP3.17
Rot. Bonds5

About 2-(2-iodo-4-nitrophenyl)pentanoic acid

2-(2-iodo-4-nitrophenyl)pentanoic acid (PubChem CID 104572013) has the molecular formula C11H12INO4 and a molecular weight of 349.12 g/mol. Its IUPAC name is 2-(2-iodo-4-nitrophenyl)pentanoic acid.

Molecular Properties

Compound Name2-(2-iodo-4-nitrophenyl)pentanoic acid
PubChem CID104572013
Molecular FormulaC11H12INO4
Molecular Weight349.12 g/mol
Exact Mass348.98
IUPAC Name2-(2-iodo-4-nitrophenyl)pentanoic acid
SMILESCCCC(C(=O)O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C11H12INO4/c1-2-3-9(11(14)15)8-5-4-7(13(16)17)6-10(8)12/h4-6,9H,2-3H2,1H3,(H,14,15)
InChIKeyUNTIZVTXNMGPLQ-UHFFFAOYSA-N
XLogP3.17
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.12
LogP ≤ 53.17
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'}

Analyze 2-(2-iodo-4-nitrophenyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(2-iodo-4-nitrophenyl)propanedioate
CID 6710418
2-(6-nitroquinolin-2-yl)pentanoic acid
CID 104571904
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103925928
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
2-(4-nitrophenyl)heptanoic acid
CID 18177956
2-(2-fluoro-4-nitrophenyl)-4-methylpentanoic acid
CID 104571746
2-(2-bromo-4-nitrophenyl)-4-methylpentanoic acid
CID 104571669
N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
2-(3-nitrophenyl)heptanoic acid
CID 22640684
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-4-nitrophenyl)pentanoic acid?
The IUPAC name of 2-(2-iodo-4-nitrophenyl)pentanoic acid (CID 104572013) is 2-(2-iodo-4-nitrophenyl)pentanoic acid.
What is the SMILES notation for 2-(2-iodo-4-nitrophenyl)pentanoic acid?
The canonical SMILES for 2-(2-iodo-4-nitrophenyl)pentanoic acid is CCCC(C(=O)O)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-(2-iodo-4-nitrophenyl)pentanoic acid?
The InChIKey is UNTIZVTXNMGPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO4/c1-2-3-9(11(14)15)8-5-4-7(13(16)17)6-10(8)12/h4-6,9H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(2-iodo-4-nitrophenyl)pentanoic acid?
2-(2-iodo-4-nitrophenyl)pentanoic acid has a molecular weight of 349.12 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-4-nitrophenyl)pentanoic acid is sourced from PubChem (CID 104572013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).