3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene

C7H7ClN2O — CID 56616431

IUPAC3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene
SMILESCOC1=CCC(=[N+]=[N-])C=C1Cl
InChIInChI=1S/C7H7ClN2O/c1-11-7-3-2-5(10-9)4-6(7)8/h3-4H,2H2,1H3
InChIKeyOUDOPFHKCXRJTD-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.71
Rot. Bonds1

About 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene

3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene (PubChem CID 56616431) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene
PubChem CID56616431
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene
SMILESCOC1=CCC(=[N+]=[N-])C=C1Cl
InChIInChI=1S/C7H7ClN2O/c1-11-7-3-2-5(10-9)4-6(7)8/h3-4H,2H2,1H3
InChIKeyOUDOPFHKCXRJTD-UHFFFAOYSA-N
XLogP1.71
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.71
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': '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 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene?
The IUPAC name of 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene (CID 56616431) is 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene?
The canonical SMILES for 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene is COC1=CCC(=[N+]=[N-])C=C1Cl.
What is the InChIKey of 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene?
The InChIKey is OUDOPFHKCXRJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-11-7-3-2-5(10-9)4-6(7)8/h3-4H,2H2,1H3.
What are the key properties of 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene?
3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene has a molecular weight of 170.60 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 56616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).