1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene

C7H7ClN2O — CID 57112236

IUPAC1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=C(Cl)CC1=[N+]=[N-]
InChIInChI=1S/C7H7ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-3H,4H2,1H3
InChIKeyXBRXGOYMOSMXBQ-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.71
Rot. Bonds1

About 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene

1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene (PubChem CID 57112236) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene
PubChem CID57112236
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene
SMILESCOC1=CC=C(Cl)CC1=[N+]=[N-]
InChIInChI=1S/C7H7ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-3H,4H2,1H3
InChIKeyXBRXGOYMOSMXBQ-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 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene (CID 57112236) is 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene is COC1=CC=C(Cl)CC1=[N+]=[N-].
What is the InChIKey of 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene?
The InChIKey is XBRXGOYMOSMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene?
1-chloro-5-diazo-4-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 1-chloro-5-diazo-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 57112236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).