5-amino-2-[(4-iodophenyl)methoxy]benzonitrile

C14H11IN2O — CID 65499926

IUPAC5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(N)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C14H11IN2O/c15-12-3-1-10(2-4-12)9-18-14-6-5-13(17)7-11(14)8-16/h1-7H,9,17H2
InChIKeyKQNIPQVIGGHAFS-UHFFFAOYSA-N
MW350.16 g/mol
LogP3.32
Rot. Bonds3

About 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile

5-amino-2-[(4-iodophenyl)methoxy]benzonitrile (PubChem CID 65499926) has the molecular formula C14H11IN2O and a molecular weight of 350.16 g/mol. Its IUPAC name is 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
PubChem CID65499926
Molecular FormulaC14H11IN2O
Molecular Weight350.16 g/mol
Exact Mass349.99
IUPAC Name5-amino-2-[(4-iodophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(N)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C14H11IN2O/c15-12-3-1-10(2-4-12)9-18-14-6-5-13(17)7-11(14)8-16/h1-7H,9,17H2
InChIKeyKQNIPQVIGGHAFS-UHFFFAOYSA-N
XLogP3.32
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.16
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(4-iodophenyl)methoxy]benzonitrile
CID 113277305
5-amino-2-(pyrimidin-2-ylmethoxy)benzonitrile
CID 55108435
5-amino-2-(cyanomethoxy)benzonitrile
CID 61269952
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
5-amino-2-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
CID 55040844
2-(4-amino-2-cyanophenoxy)acetate
CID 23062559
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-(3-fluoropropoxy)benzonitrile
CID 81107247
5-amino-2-(5-hydroxypentoxy)benzonitrile
CID 62227075
5-amino-2-[(4-fluoro-2-methylphenyl)methoxy]benzonitrile
CID 114345639
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile?
The IUPAC name of 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile (CID 65499926) is 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile is N#Cc1cc(N)ccc1OCc1ccc(I)cc1.
What is the InChIKey of 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile?
The InChIKey is KQNIPQVIGGHAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11IN2O/c15-12-3-1-10(2-4-12)9-18-14-6-5-13(17)7-11(14)8-16/h1-7H,9,17H2.
What are the key properties of 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile?
5-amino-2-[(4-iodophenyl)methoxy]benzonitrile has a molecular weight of 350.16 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-iodophenyl)methoxy]benzonitrile is sourced from PubChem (CID 65499926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).