3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid

C12H13IN2O5 — CID 103791319

IUPAC3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1I)C(=O)O
InChIInChI=1S/C12H13IN2O5/c1-12(2,11(17)18)6-14-10(16)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFJWBSGDGGMHEMH-UHFFFAOYSA-N
MW392.15 g/mol
LogP2.04
Rot. Bonds5

About 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 103791319) has the molecular formula C12H13IN2O5 and a molecular weight of 392.15 g/mol. Its IUPAC name is 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID103791319
Molecular FormulaC12H13IN2O5
Molecular Weight392.15 g/mol
Exact Mass391.99
IUPAC Name3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1I)C(=O)O
InChIInChI=1S/C12H13IN2O5/c1-12(2,11(17)18)6-14-10(16)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyFJWBSGDGGMHEMH-UHFFFAOYSA-N
XLogP2.04
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.15
LogP ≤ 52.04
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

3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
3-[[2-(4-methoxyphenoxy)-5-nitrobenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119250353
2-iodo-N-(1-methoxy-2-methylpropan-2-yl)-5-nitrobenzamide
CID 115606610
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
CID 103790827
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
2-iodo-5-nitrobenzoic acid
CID 3848745
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
3-[(2,4-dimethyl-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 122107985

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 103791319) is 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cc([N+](=O)[O-])ccc1I)C(=O)O.
What is the InChIKey of 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is FJWBSGDGGMHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O5/c1-12(2,11(17)18)6-14-10(16)8-5-7(15(19)20)3-4-9(8)13/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 392.15 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 103791319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).