4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline

C13H12IN3O3 — CID 88997821

IUPAC4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline
SMILESNc1ccccc1OC(I)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12IN3O3/c14-13(20-12-4-2-1-3-10(12)16)8-5-6-9(15)11(7-8)17(18)19/h1-7,13H,15-16H2
InChIKeyMNIYNGKCYGEHBH-UHFFFAOYSA-N
MW385.16 g/mol
LogP3.27
Rot. Bonds4

About 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline

4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline (PubChem CID 88997821) has the molecular formula C13H12IN3O3 and a molecular weight of 385.16 g/mol. Its IUPAC name is 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline
PubChem CID88997821
Molecular FormulaC13H12IN3O3
Molecular Weight385.16 g/mol
Exact Mass384.99
IUPAC Name4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline
SMILESNc1ccccc1OC(I)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12IN3O3/c14-13(20-12-4-2-1-3-10(12)16)8-5-6-9(15)11(7-8)17(18)19/h1-7,13H,15-16H2
InChIKeyMNIYNGKCYGEHBH-UHFFFAOYSA-N
XLogP3.27
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.16
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
CID 69307177
2-nitroaniline;sulfane
CID 175331446
2-nitroaniline;dihydrochloride
CID 69408891
(2S)-2-(4-amino-3-nitrophenyl)propanoic acid
CID 95732360
4-amino-3-nitrobenzenethiol
CID 11423822
acetylene;2-nitroaniline
CID 142135116
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]aniline
CID 21205906
4-chloro-2-nitroaniline
CID 6979

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline?
The IUPAC name of 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline (CID 88997821) is 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline.
What is the SMILES notation for 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline?
The canonical SMILES for 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline is Nc1ccccc1OC(I)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline?
The InChIKey is MNIYNGKCYGEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O3/c14-13(20-12-4-2-1-3-10(12)16)8-5-6-9(15)11(7-8)17(18)19/h1-7,13H,15-16H2.
What are the key properties of 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline?
4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline has a molecular weight of 385.16 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenoxy)-iodomethyl]-2-nitroaniline is sourced from PubChem (CID 88997821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).