zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride

C7H8Cl2N2OZn — CID 160902494

IUPACzinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride
SMILESCOC1C=CC=CC1=[N+]=[N-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C7H8N2O.2ClH.Zn/c1-10-7-5-3-2-4-6(7)9-8;;;/h2-5,7H,1H3;2*1H;/q;;;+2/p-2
InChIKeySPRRFTKYAZRYAB-UHFFFAOYSA-L
MW272.45 g/mol
LogP-5.20
Rot. Bonds1

About zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride

zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride (PubChem CID 160902494) has the molecular formula C7H8Cl2N2OZn and a molecular weight of 272.45 g/mol. Its IUPAC name is zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride.

Molecular Properties

Compound Namezinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride
PubChem CID160902494
Molecular FormulaC7H8Cl2N2OZn
Molecular Weight272.45 g/mol
Exact Mass269.93
IUPAC Namezinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride
SMILESCOC1C=CC=CC1=[N+]=[N-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/C7H8N2O.2ClH.Zn/c1-10-7-5-3-2-4-6(7)9-8;;;/h2-5,7H,1H3;2*1H;/q;;;+2/p-2
InChIKeySPRRFTKYAZRYAB-UHFFFAOYSA-L
XLogP-5.20
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 5-5.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride?
The IUPAC name of zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride (CID 160902494) is zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride.
What is the SMILES notation for zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride?
The canonical SMILES for zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride is COC1C=CC=CC1=[N+]=[N-].[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride?
The InChIKey is SPRRFTKYAZRYAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H8N2O.2ClH.Zn/c1-10-7-5-3-2-4-6(7)9-8;;;/h2-5,7H,1H3;2*1H;/q;;;+2/p-2.
What are the key properties of zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride?
zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride has a molecular weight of 272.45 g/mol, XLogP of -5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride is sourced from PubChem (CID 160902494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).