2-[(4-iodophenoxy)methyl]-4-nitroaniline

C13H11IN2O3 — CID 62194495

IUPAC2-[(4-iodophenoxy)methyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COc1ccc(I)cc1
InChIInChI=1S/C13H11IN2O3/c14-10-1-4-12(5-2-10)19-8-9-7-11(16(17)18)3-6-13(9)15/h1-7H,8,15H2
InChIKeyOLLZNZAKCZSUSH-UHFFFAOYSA-N
MW370.15 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4-iodophenoxy)methyl]-4-nitroaniline

2-[(4-iodophenoxy)methyl]-4-nitroaniline (PubChem CID 62194495) has the molecular formula C13H11IN2O3 and a molecular weight of 370.15 g/mol. Its IUPAC name is 2-[(4-iodophenoxy)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[(4-iodophenoxy)methyl]-4-nitroaniline
PubChem CID62194495
Molecular FormulaC13H11IN2O3
Molecular Weight370.15 g/mol
Exact Mass369.98
IUPAC Name2-[(4-iodophenoxy)methyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COc1ccc(I)cc1
InChIInChI=1S/C13H11IN2O3/c14-10-1-4-12(5-2-10)19-8-9-7-11(16(17)18)3-6-13(9)15/h1-7H,8,15H2
InChIKeyOLLZNZAKCZSUSH-UHFFFAOYSA-N
XLogP3.36
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-(1,3-benzodioxol-5-yloxymethyl)-4-nitroaniline
CID 62194475
2-[(3-fluorophenoxy)methyl]-4-nitroaniline
CID 62193712
4-nitro-2-[(2,4,6-trimethylphenoxy)methyl]aniline
CID 62188360
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
CID 107668142
4-nitro-2-propylaniline
CID 21492038
2-[(2-bromo-6-methoxyphenoxy)methyl]-4-nitroaniline
CID 83136857
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197

Frequently Asked Questions

What is the IUPAC name of 2-[(4-iodophenoxy)methyl]-4-nitroaniline?
The IUPAC name of 2-[(4-iodophenoxy)methyl]-4-nitroaniline (CID 62194495) is 2-[(4-iodophenoxy)methyl]-4-nitroaniline.
What is the SMILES notation for 2-[(4-iodophenoxy)methyl]-4-nitroaniline?
The canonical SMILES for 2-[(4-iodophenoxy)methyl]-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1COc1ccc(I)cc1.
What is the InChIKey of 2-[(4-iodophenoxy)methyl]-4-nitroaniline?
The InChIKey is OLLZNZAKCZSUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O3/c14-10-1-4-12(5-2-10)19-8-9-7-11(16(17)18)3-6-13(9)15/h1-7H,8,15H2.
What are the key properties of 2-[(4-iodophenoxy)methyl]-4-nitroaniline?
2-[(4-iodophenoxy)methyl]-4-nitroaniline has a molecular weight of 370.15 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-iodophenoxy)methyl]-4-nitroaniline is sourced from PubChem (CID 62194495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).