1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene

C9H6Cl2N2O — CID 102039012

IUPAC1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene
SMILES[N-]=[N+]=Cc1ccccc1O/C(Cl)=C\Cl
InChIInChI=1S/C9H6Cl2N2O/c10-5-9(11)14-8-4-2-1-3-7(8)6-13-12/h1-6H/b9-5-
InChIKeySWXRKPHPPZYKKW-UITAMQMPSA-N
MW229.07 g/mol
LogP2.99
Rot. Bonds3

About 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene

1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene (PubChem CID 102039012) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene.

Molecular Properties

Compound Name1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene
PubChem CID102039012
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC Name1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene
SMILES[N-]=[N+]=Cc1ccccc1O/C(Cl)=C\Cl
InChIInChI=1S/C9H6Cl2N2O/c10-5-9(11)14-8-4-2-1-3-7(8)6-13-12/h1-6H/b9-5-
InChIKeySWXRKPHPPZYKKW-UITAMQMPSA-N
XLogP2.99
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene?
The IUPAC name of 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene (CID 102039012) is 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene.
What is the SMILES notation for 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene?
The canonical SMILES for 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene is [N-]=[N+]=Cc1ccccc1O/C(Cl)=C\Cl.
What is the InChIKey of 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene?
The InChIKey is SWXRKPHPPZYKKW-UITAMQMPSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c10-5-9(11)14-8-4-2-1-3-7(8)6-13-12/h1-6H/b9-5-.
What are the key properties of 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene?
1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene has a molecular weight of 229.07 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazomethyl)-2-[(E)-1,2-dichloroethenoxy]benzene is sourced from PubChem (CID 102039012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).