6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid

C13H15IN2O5 — CID 103790827

IUPAC6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H15IN2O5/c14-11-6-5-9(16(20)21)8-10(11)13(19)15-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,15,19)(H,17,18)
InChIKeyYGCDZWFCDLGSAM-UHFFFAOYSA-N
MW406.18 g/mol
LogP2.57
Rot. Bonds8

About 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid

6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid (PubChem CID 103790827) has the molecular formula C13H15IN2O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
PubChem CID103790827
Molecular FormulaC13H15IN2O5
Molecular Weight406.18 g/mol
Exact Mass406.00
IUPAC Name6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C13H15IN2O5/c14-11-6-5-9(16(20)21)8-10(11)13(19)15-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,15,19)(H,17,18)
InChIKeyYGCDZWFCDLGSAM-UHFFFAOYSA-N
XLogP2.57
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
5-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 119235210
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-iodo-5-nitrobenzoic acid
CID 3848745
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687

Frequently Asked Questions

What is the IUPAC name of 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid (CID 103790827) is 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
The InChIKey is YGCDZWFCDLGSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O5/c14-11-6-5-9(16(20)21)8-10(11)13(19)15-7-3-1-2-4-12(17)18/h5-6,8H,1-4,7H2,(H,15,19)(H,17,18).
What are the key properties of 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid?
6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid has a molecular weight of 406.18 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-iodo-5-nitrobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 103790827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).