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

C13H15IN2O5 — CID 103925928

IUPAC3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H15IN2O5/c1-2-3-8(6-12(17)18)15-13(19)10-7-9(16(20)21)4-5-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyYOQHINOXLZDDEX-UHFFFAOYSA-N
MW406.18 g/mol
LogP2.57
Rot. Bonds7

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

3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid (PubChem CID 103925928) has the molecular formula C13H15IN2O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
PubChem CID103925928
Molecular FormulaC13H15IN2O5
Molecular Weight406.18 g/mol
Exact Mass406.00
IUPAC Name3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H15IN2O5/c1-2-3-8(6-12(17)18)15-13(19)10-7-9(16(20)21)4-5-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyYOQHINOXLZDDEX-UHFFFAOYSA-N
XLogP2.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 52.57
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

N-hexan-3-yl-2-iodo-5-nitrobenzamide
CID 62046048
N-(4-hydroxy-3-methylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 115771005
N-(3,3-dimethylbutan-2-yl)-2-iodo-5-nitrobenzamide
CID 113234669
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-iodo-5-nitrobenzamide
CID 103108322
N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
2-iodo-N-(1-methoxy-3-methylbutan-2-yl)-5-nitrobenzamide
CID 65049385
(2S)-2-[(2-bromo-5-nitrobenzoyl)amino]pentanoic acid
CID 107564729
2-iodo-5-nitrobenzoic acid
CID 3848745
2-iodo-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304510
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid (CID 103925928) is 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid is CCCC(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is YOQHINOXLZDDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O5/c1-2-3-8(6-12(17)18)15-13(19)10-7-9(16(20)21)4-5-11(10)14/h4-5,7-8H,2-3,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
3-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 406.18 g/mol, XLogP of 2.57, 7 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]hexanoic acid is sourced from PubChem (CID 103925928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).