3-(2-chloro-6-formylphenyl)prop-2-enenitrile

C10H6ClNO — CID 169483362

IUPAC3-(2-chloro-6-formylphenyl)prop-2-enenitrile
SMILESN#CC=Cc1c(Cl)cccc1C=O
InChIInChI=1S/C10H6ClNO/c11-10-5-1-3-8(7-13)9(10)4-2-6-12/h1-5,7H
InChIKeyXEDYDTCLPMFLGX-UHFFFAOYSA-N
MW191.62 g/mol
LogP2.69
Rot. Bonds2

About 3-(2-chloro-6-formylphenyl)prop-2-enenitrile

3-(2-chloro-6-formylphenyl)prop-2-enenitrile (PubChem CID 169483362) has the molecular formula C10H6ClNO and a molecular weight of 191.62 g/mol. Its IUPAC name is 3-(2-chloro-6-formylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-chloro-6-formylphenyl)prop-2-enenitrile
PubChem CID169483362
Molecular FormulaC10H6ClNO
Molecular Weight191.62 g/mol
Exact Mass191.01
IUPAC Name3-(2-chloro-6-formylphenyl)prop-2-enenitrile
SMILESN#CC=Cc1c(Cl)cccc1C=O
InChIInChI=1S/C10H6ClNO/c11-10-5-1-3-8(7-13)9(10)4-2-6-12/h1-5,7H
InChIKeyXEDYDTCLPMFLGX-UHFFFAOYSA-N
XLogP2.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-formylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-chloro-6-formylphenyl)prop-2-enenitrile (CID 169483362) is 3-(2-chloro-6-formylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-chloro-6-formylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-chloro-6-formylphenyl)prop-2-enenitrile is N#CC=Cc1c(Cl)cccc1C=O.
What is the InChIKey of 3-(2-chloro-6-formylphenyl)prop-2-enenitrile?
The InChIKey is XEDYDTCLPMFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNO/c11-10-5-1-3-8(7-13)9(10)4-2-6-12/h1-5,7H.
What are the key properties of 3-(2-chloro-6-formylphenyl)prop-2-enenitrile?
3-(2-chloro-6-formylphenyl)prop-2-enenitrile has a molecular weight of 191.62 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-formylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).