3-(2-iodoanilino)propanenitrile

C9H9IN2 — CID 43082717

IUPAC3-(2-iodoanilino)propanenitrile
SMILESN#CCCNc1ccccc1I
InChIInChI=1S/C9H9IN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2
InChIKeyVCRNEGIDNPZKQD-UHFFFAOYSA-N
MW272.09 g/mol
LogP2.62
Rot. Bonds3

About 3-(2-iodoanilino)propanenitrile

3-(2-iodoanilino)propanenitrile (PubChem CID 43082717) has the molecular formula C9H9IN2 and a molecular weight of 272.09 g/mol. Its IUPAC name is 3-(2-iodoanilino)propanenitrile.

Molecular Properties

Compound Name3-(2-iodoanilino)propanenitrile
PubChem CID43082717
Molecular FormulaC9H9IN2
Molecular Weight272.09 g/mol
Exact Mass271.98
IUPAC Name3-(2-iodoanilino)propanenitrile
SMILESN#CCCNc1ccccc1I
InChIInChI=1S/C9H9IN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2
InChIKeyVCRNEGIDNPZKQD-UHFFFAOYSA-N
XLogP2.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.09
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-iodoanilino)butanenitrile
CID 28876808
3-(4-chloro-2-iodoanilino)propanenitrile
CID 107635283
2-(2-iodoanilino)ethanol
CID 28978311
3-(2-ethoxyanilino)propanenitrile
CID 7100
3-(2,3-dichloroanilino)propanenitrile
CID 39243546
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
3-[(8-aminonaphthalen-1-yl)amino]propanenitrile
CID 71364155
4-(2-iodoanilino)butan-2-one
CID 71353813
3-(2-iodoanilino)butanenitrile
CID 60912965
2-iodo-N-(2-methylsulfonylethyl)aniline
CID 60917001
3-(pyrimidin-2-ylamino)propanenitrile
CID 131130388
2-iodo-N-(3-phenylprop-2-enyl)aniline
CID 78944181

Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoanilino)propanenitrile?
The IUPAC name of 3-(2-iodoanilino)propanenitrile (CID 43082717) is 3-(2-iodoanilino)propanenitrile.
What is the SMILES notation for 3-(2-iodoanilino)propanenitrile?
The canonical SMILES for 3-(2-iodoanilino)propanenitrile is N#CCCNc1ccccc1I.
What is the InChIKey of 3-(2-iodoanilino)propanenitrile?
The InChIKey is VCRNEGIDNPZKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2/c10-8-4-1-2-5-9(8)12-7-3-6-11/h1-2,4-5,12H,3,7H2.
What are the key properties of 3-(2-iodoanilino)propanenitrile?
3-(2-iodoanilino)propanenitrile has a molecular weight of 272.09 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoanilino)propanenitrile is sourced from PubChem (CID 43082717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).