N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline

C11H15IN2O4 — CID 113368842

IUPACN-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
SMILESCOCC(CNc1ccc(I)cc1[N+](=O)[O-])OC
InChIInChI=1S/C11H15IN2O4/c1-17-7-9(18-2)6-13-10-4-3-8(12)5-11(10)14(15)16/h3-5,9,13H,6-7H2,1-2H3
InChIKeyLKLXLIYOKNJZTO-UHFFFAOYSA-N
MW366.16 g/mol
LogP2.27
Rot. Bonds7

About N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline

N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline (PubChem CID 113368842) has the molecular formula C11H15IN2O4 and a molecular weight of 366.16 g/mol. Its IUPAC name is N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
PubChem CID113368842
Molecular FormulaC11H15IN2O4
Molecular Weight366.16 g/mol
Exact Mass366.01
IUPAC NameN-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline
SMILESCOCC(CNc1ccc(I)cc1[N+](=O)[O-])OC
InChIInChI=1S/C11H15IN2O4/c1-17-7-9(18-2)6-13-10-4-3-8(12)5-11(10)14(15)16/h3-5,9,13H,6-7H2,1-2H3
InChIKeyLKLXLIYOKNJZTO-UHFFFAOYSA-N
XLogP2.27
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
5-chloro-N-(2,3-dimethoxypropyl)-2-nitroaniline
CID 114100735
N'-(4-iodo-2-nitrophenyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83029878
N-(2,3-dimethoxypropyl)-2-fluoro-4-nitroaniline
CID 113368856
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
4-iodo-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 66064095
1-cyclopropyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 115301485
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
2-(4-iodo-2-nitroanilino)-2-methylpropan-1-ol
CID 66064486
N-tert-butyl-4-iodo-2-nitroaniline
CID 162381506
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline?
The IUPAC name of N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline (CID 113368842) is N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline.
What is the SMILES notation for N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline?
The canonical SMILES for N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline is COCC(CNc1ccc(I)cc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline?
The InChIKey is LKLXLIYOKNJZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O4/c1-17-7-9(18-2)6-13-10-4-3-8(12)5-11(10)14(15)16/h3-5,9,13H,6-7H2,1-2H3.
What are the key properties of N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline?
N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline has a molecular weight of 366.16 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxypropyl)-4-iodo-2-nitroaniline is sourced from PubChem (CID 113368842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).