3-(2-iodoanilino)butanenitrile

C10H11IN2 — CID 60912965

IUPAC3-(2-iodoanilino)butanenitrile
SMILESCC(CC#N)Nc1ccccc1I
InChIInChI=1S/C10H11IN2/c1-8(6-7-12)13-10-5-3-2-4-9(10)11/h2-5,8,13H,6H2,1H3
InChIKeyWJKWPSDVGHSABV-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.01
Rot. Bonds3

About 3-(2-iodoanilino)butanenitrile

3-(2-iodoanilino)butanenitrile (PubChem CID 60912965) has the molecular formula C10H11IN2 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-(2-iodoanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-iodoanilino)butanenitrile
PubChem CID60912965
Molecular FormulaC10H11IN2
Molecular Weight286.12 g/mol
Exact Mass286.00
IUPAC Name3-(2-iodoanilino)butanenitrile
SMILESCC(CC#N)Nc1ccccc1I
InChIInChI=1S/C10H11IN2/c1-8(6-7-12)13-10-5-3-2-4-9(10)11/h2-5,8,13H,6H2,1H3
InChIKeyWJKWPSDVGHSABV-UHFFFAOYSA-N
XLogP3.01
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoanilino)butanenitrile?
The IUPAC name of 3-(2-iodoanilino)butanenitrile (CID 60912965) is 3-(2-iodoanilino)butanenitrile.
What is the SMILES notation for 3-(2-iodoanilino)butanenitrile?
The canonical SMILES for 3-(2-iodoanilino)butanenitrile is CC(CC#N)Nc1ccccc1I.
What is the InChIKey of 3-(2-iodoanilino)butanenitrile?
The InChIKey is WJKWPSDVGHSABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2/c1-8(6-7-12)13-10-5-3-2-4-9(10)11/h2-5,8,13H,6H2,1H3.
What are the key properties of 3-(2-iodoanilino)butanenitrile?
3-(2-iodoanilino)butanenitrile has a molecular weight of 286.12 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoanilino)butanenitrile is sourced from PubChem (CID 60912965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).