2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline

C13H12IN3O2 — CID 66095940

IUPAC2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccncc2)c(I)c1
InChIInChI=1S/C13H12IN3O2/c14-12-9-11(17(18)19)1-2-13(12)16-8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2
InChIKeyOWJUKLGOGCCMLR-UHFFFAOYSA-N
MW369.16 g/mol
LogP3.25
Rot. Bonds5

About 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline

2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 66095940) has the molecular formula C13H12IN3O2 and a molecular weight of 369.16 g/mol. Its IUPAC name is 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
PubChem CID66095940
Molecular FormulaC13H12IN3O2
Molecular Weight369.16 g/mol
Exact Mass369.00
IUPAC Name2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCc2ccncc2)c(I)c1
InChIInChI=1S/C13H12IN3O2/c14-12-9-11(17(18)19)1-2-13(12)16-8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2
InChIKeyOWJUKLGOGCCMLR-UHFFFAOYSA-N
XLogP3.25
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-(4-aminophenyl)ethyl]-2-iodo-4-nitroaniline
CID 66094531
N-(2-fluoroethyl)-2-iodo-4-nitroaniline
CID 130504221
N'-(2-iodo-4-nitrophenyl)ethane-1,2-diamine
CID 66093261
N'-(2-iodo-4-nitrophenyl)-N-propylethane-1,2-diamine
CID 66093913
2-iodo-N-[(4-methyl-3-pyridinyl)methyl]-4-nitroaniline
CID 114956668
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
2-iodo-4-nitro-N-octylaniline
CID 115568882
2-chloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 31408601
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289

Frequently Asked Questions

What is the IUPAC name of 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline (CID 66095940) is 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline is O=[N+]([O-])c1ccc(NCCc2ccncc2)c(I)c1.
What is the InChIKey of 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is OWJUKLGOGCCMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O2/c14-12-9-11(17(18)19)1-2-13(12)16-8-5-10-3-6-15-7-4-10/h1-4,6-7,9,16H,5,8H2.
What are the key properties of 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline?
2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 369.16 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4-nitro-N-(2-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 66095940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).