2-(4-iodo-2-nitroanilino)propanoic acid

C9H9IN2O4 — CID 66064852

IUPAC2-(4-iodo-2-nitroanilino)propanoic acid
SMILESCC(Nc1ccc(I)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9IN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14)
InChIKeyOPBSZFUAOOKNQZ-UHFFFAOYSA-N
MW336.09 g/mol
LogP2.08
Rot. Bonds4

About 2-(4-iodo-2-nitroanilino)propanoic acid

2-(4-iodo-2-nitroanilino)propanoic acid (PubChem CID 66064852) has the molecular formula C9H9IN2O4 and a molecular weight of 336.09 g/mol. Its IUPAC name is 2-(4-iodo-2-nitroanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-iodo-2-nitroanilino)propanoic acid
PubChem CID66064852
Molecular FormulaC9H9IN2O4
Molecular Weight336.09 g/mol
Exact Mass335.96
IUPAC Name2-(4-iodo-2-nitroanilino)propanoic acid
SMILESCC(Nc1ccc(I)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9IN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14)
InChIKeyOPBSZFUAOOKNQZ-UHFFFAOYSA-N
XLogP2.08
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.09
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

2-(4-iodo-2-nitroanilino)-3-methylbutanoic acid
CID 66064266
2-(4-chloro-2-nitroanilino)propanoic acid
CID 43468856
(2R)-2-(4-methylsulfonyl-2-nitroanilino)propanoic acid
CID 120964419
(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
2-(4-iodo-2-methylanilino)propanoic acid
CID 66173319
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
3-(4-iodo-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350920
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
4-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodo-2-nitroanilino)propanoic acid?
The IUPAC name of 2-(4-iodo-2-nitroanilino)propanoic acid (CID 66064852) is 2-(4-iodo-2-nitroanilino)propanoic acid.
What is the SMILES notation for 2-(4-iodo-2-nitroanilino)propanoic acid?
The canonical SMILES for 2-(4-iodo-2-nitroanilino)propanoic acid is CC(Nc1ccc(I)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(4-iodo-2-nitroanilino)propanoic acid?
The InChIKey is OPBSZFUAOOKNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2O4/c1-5(9(13)14)11-7-3-2-6(10)4-8(7)12(15)16/h2-5,11H,1H3,(H,13,14).
What are the key properties of 2-(4-iodo-2-nitroanilino)propanoic acid?
2-(4-iodo-2-nitroanilino)propanoic acid has a molecular weight of 336.09 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodo-2-nitroanilino)propanoic acid is sourced from PubChem (CID 66064852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).