3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile

C16H11ClN2O — CID 58785147

IUPAC3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2cc(CC)ccc2Cl)c1
InChIInChI=1S/C16H11ClN2O/c1-3-11-4-5-15(17)16(8-11)20-14-7-12(10-18)6-13(9-14)19-2/h4-9H,3H2,1H3
InChIKeyKSQIWTOLSPEAOO-UHFFFAOYSA-N
MW282.73 g/mol
LogP5.12
Rot. Bonds3

About 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile

3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile (PubChem CID 58785147) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile
PubChem CID58785147
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2cc(CC)ccc2Cl)c1
InChIInChI=1S/C16H11ClN2O/c1-3-11-4-5-15(17)16(8-11)20-14-7-12(10-18)6-13(9-14)19-2/h4-9H,3H2,1H3
InChIKeyKSQIWTOLSPEAOO-UHFFFAOYSA-N
XLogP5.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile?
The IUPAC name of 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile (CID 58785147) is 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile.
What is the SMILES notation for 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile?
The canonical SMILES for 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2cc(CC)ccc2Cl)c1.
What is the InChIKey of 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile?
The InChIKey is KSQIWTOLSPEAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O/c1-3-11-4-5-15(17)16(8-11)20-14-7-12(10-18)6-13(9-14)19-2/h4-9H,3H2,1H3.
What are the key properties of 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile?
3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile has a molecular weight of 282.73 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-ethylphenoxy)-5-isocyanobenzonitrile is sourced from PubChem (CID 58785147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).