3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile

C14H12IN3O — CID 112649781

IUPAC3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
SMILESCc1cccnc1COc1c(N)cc(C#N)cc1I
InChIInChI=1S/C14H12IN3O/c1-9-3-2-4-18-13(9)8-19-14-11(15)5-10(7-16)6-12(14)17/h2-6H,8,17H2,1H3
InChIKeyIXWHFYSEIRMVMO-UHFFFAOYSA-N
MW365.17 g/mol
LogP3.03
Rot. Bonds3

About 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile

3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile (PubChem CID 112649781) has the molecular formula C14H12IN3O and a molecular weight of 365.17 g/mol. Its IUPAC name is 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
PubChem CID112649781
Molecular FormulaC14H12IN3O
Molecular Weight365.17 g/mol
Exact Mass365.00
IUPAC Name3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
SMILESCc1cccnc1COc1c(N)cc(C#N)cc1I
InChIInChI=1S/C14H12IN3O/c1-9-3-2-4-18-13(9)8-19-14-11(15)5-10(7-16)6-12(14)17/h2-6H,8,17H2,1H3
InChIKeyIXWHFYSEIRMVMO-UHFFFAOYSA-N
XLogP3.03
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 53.03
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'}

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Related Compounds

4-(Pyridin-3-yloxy)benzonitrile
CID 43137984
2-(Pyridin-3-ylmethoxy)aniline
CID 8027171
US10155760, Example 15
CID 118420229
US10155760, Example 48
CID 118429888
6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
CID 3126290
2-(4-cyanophenoxy)-N-pyridin-4-ylacetamide
CID 2403408
(2E)-2-cyano-N-(2-ethoxyphenyl)-3-(3-pyridyl)prop-2-enamide
CID 7481152
6-[4-(Hexyloxy)phenyl]pyridine-3-carbonitrile
CID 3129237
2-(4-cyanophenoxy)-N-(2-pyridin-2-ylethyl)acetamide
CID 2525644
(Z)-3-(3-iodo-4-phenoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 10070969
alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile
CID 6164010
3-Pyridinecarbonitrile, 6-(4-methylphenoxy)-
CID 514831

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile?
The IUPAC name of 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile (CID 112649781) is 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile is Cc1cccnc1COc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile?
The InChIKey is IXWHFYSEIRMVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN3O/c1-9-3-2-4-18-13(9)8-19-14-11(15)5-10(7-16)6-12(14)17/h2-6H,8,17H2,1H3.
What are the key properties of 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile?
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile has a molecular weight of 365.17 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile is sourced from PubChem (CID 112649781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).