3-(2-chloro-5-iodoanilino)butanenitrile

C10H10ClIN2 — CID 130499003

IUPAC3-(2-chloro-5-iodoanilino)butanenitrile
SMILESCC(CC#N)Nc1cc(I)ccc1Cl
InChIInChI=1S/C10H10ClIN2/c1-7(4-5-13)14-10-6-8(12)2-3-9(10)11/h2-3,6-7,14H,4H2,1H3
InChIKeyBFJKPRNOAOLFSK-UHFFFAOYSA-N
MW320.56 g/mol
LogP3.66
Rot. Bonds3

About 3-(2-chloro-5-iodoanilino)butanenitrile

3-(2-chloro-5-iodoanilino)butanenitrile (PubChem CID 130499003) has the molecular formula C10H10ClIN2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 3-(2-chloro-5-iodoanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-chloro-5-iodoanilino)butanenitrile
PubChem CID130499003
Molecular FormulaC10H10ClIN2
Molecular Weight320.56 g/mol
Exact Mass319.96
IUPAC Name3-(2-chloro-5-iodoanilino)butanenitrile
SMILESCC(CC#N)Nc1cc(I)ccc1Cl
InChIInChI=1S/C10H10ClIN2/c1-7(4-5-13)14-10-6-8(12)2-3-9(10)11/h2-3,6-7,14H,4H2,1H3
InChIKeyBFJKPRNOAOLFSK-UHFFFAOYSA-N
XLogP3.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 53.66
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-chloro-5-iodoanilino)butanenitrile?
The IUPAC name of 3-(2-chloro-5-iodoanilino)butanenitrile (CID 130499003) is 3-(2-chloro-5-iodoanilino)butanenitrile.
What is the SMILES notation for 3-(2-chloro-5-iodoanilino)butanenitrile?
The canonical SMILES for 3-(2-chloro-5-iodoanilino)butanenitrile is CC(CC#N)Nc1cc(I)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-iodoanilino)butanenitrile?
The InChIKey is BFJKPRNOAOLFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN2/c1-7(4-5-13)14-10-6-8(12)2-3-9(10)11/h2-3,6-7,14H,4H2,1H3.
What are the key properties of 3-(2-chloro-5-iodoanilino)butanenitrile?
3-(2-chloro-5-iodoanilino)butanenitrile has a molecular weight of 320.56 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-iodoanilino)butanenitrile is sourced from PubChem (CID 130499003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).