2-iodo-4-nitro-N-octylaniline

C14H21IN2O2 — CID 115568882

IUPAC2-iodo-4-nitro-N-octylaniline
SMILESCCCCCCCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H21IN2O2/c1-2-3-4-5-6-7-10-16-14-9-8-12(17(18)19)11-13(14)15/h8-9,11,16H,2-7,10H2,1H3
InChIKeyOYGOQUDOHFEKSS-UHFFFAOYSA-N
MW376.24 g/mol
LogP4.97
Rot. Bonds9

About 2-iodo-4-nitro-N-octylaniline

2-iodo-4-nitro-N-octylaniline (PubChem CID 115568882) has the molecular formula C14H21IN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-octylaniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-octylaniline
PubChem CID115568882
Molecular FormulaC14H21IN2O2
Molecular Weight376.24 g/mol
Exact Mass376.06
IUPAC Name2-iodo-4-nitro-N-octylaniline
SMILESCCCCCCCCNc1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C14H21IN2O2/c1-2-3-4-5-6-7-10-16-14-9-8-12(17(18)19)11-13(14)15/h8-9,11,16H,2-7,10H2,1H3
InChIKeyOYGOQUDOHFEKSS-UHFFFAOYSA-N
XLogP4.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
2-iodo-4-nitro-N-prop-2-ynylaniline
CID 66093900
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-octylaniline?
The IUPAC name of 2-iodo-4-nitro-N-octylaniline (CID 115568882) is 2-iodo-4-nitro-N-octylaniline.
What is the SMILES notation for 2-iodo-4-nitro-N-octylaniline?
The canonical SMILES for 2-iodo-4-nitro-N-octylaniline is CCCCCCCCNc1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of 2-iodo-4-nitro-N-octylaniline?
The InChIKey is OYGOQUDOHFEKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O2/c1-2-3-4-5-6-7-10-16-14-9-8-12(17(18)19)11-13(14)15/h8-9,11,16H,2-7,10H2,1H3.
What are the key properties of 2-iodo-4-nitro-N-octylaniline?
2-iodo-4-nitro-N-octylaniline has a molecular weight of 376.24 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-octylaniline is sourced from PubChem (CID 115568882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).