4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid

C14H19IN2O4 — CID 66095105

IUPAC4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid
SMILESCCC(CCNc1ccc([N+](=O)[O-])cc1I)CCC(=O)O
InChIInChI=1S/C14H19IN2O4/c1-2-10(3-6-14(18)19)7-8-16-13-5-4-11(17(20)21)9-12(13)15/h4-5,9-10,16H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyMQYMWHRZPUHVIN-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.89
Rot. Bonds9

About 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid

4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid (PubChem CID 66095105) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid
PubChem CID66095105
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC Name4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid
SMILESCCC(CCNc1ccc([N+](=O)[O-])cc1I)CCC(=O)O
InChIInChI=1S/C14H19IN2O4/c1-2-10(3-6-14(18)19)7-8-16-13-5-4-11(17(20)21)9-12(13)15/h4-5,9-10,16H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyMQYMWHRZPUHVIN-UHFFFAOYSA-N
XLogP3.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.89
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'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
CID 102769844
4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
CID 115551089
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
3-[(2-bromo-4-nitroanilino)methyl]pentanoic acid
CID 81073272
2-iodo-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitroaniline
CID 114468800
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid?
The IUPAC name of 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid (CID 66095105) is 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid.
What is the SMILES notation for 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid?
The canonical SMILES for 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid is CCC(CCNc1ccc([N+](=O)[O-])cc1I)CCC(=O)O.
What is the InChIKey of 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid?
The InChIKey is MQYMWHRZPUHVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-2-10(3-6-14(18)19)7-8-16-13-5-4-11(17(20)21)9-12(13)15/h4-5,9-10,16H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid?
4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid has a molecular weight of 406.22 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid is sourced from PubChem (CID 66095105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).