2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene

C7H7ClN2O — CID 23311499

IUPAC2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene
SMILESCOC1C=CC(Cl)=CC1=[N+]=[N-]
InChIInChI=1S/C7H7ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-4,7H,1H3
InChIKeyYDONQAHMJAQISN-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.36
Rot. Bonds1

About 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene

2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene (PubChem CID 23311499) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene
PubChem CID23311499
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene
SMILESCOC1C=CC(Cl)=CC1=[N+]=[N-]
InChIInChI=1S/C7H7ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-4,7H,1H3
InChIKeyYDONQAHMJAQISN-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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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Related Compounds

o-Diazoanisol
CID 129642107
2-Chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene
CID 20504815
6-Diazo-2,5-dimethoxycyclohexa-1,3-diene
CID 20574569
Bis(2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene);tetrachlorozinc(2-)
CID 23311498
5-Butoxy-2-chloro-6-diazocyclohexa-1,3-diene
CID 54553681
5-Diazo-6-ethoxycyclohexa-1,3-diene
CID 154245909
ZINC;5-diazo-6-methoxycyclohexa-1,3-diene;dichloride
CID 160902494
6-Diazo-5-methoxy-2-methylcyclohexa-1,3-diene
CID 163590336
6-Methoxycyclohexa-2,4-dien-1-imine;hydrochloride
CID 60161063

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene?
The IUPAC name of 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene (CID 23311499) is 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene is COC1C=CC(Cl)=CC1=[N+]=[N-].
What is the InChIKey of 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene?
The InChIKey is YDONQAHMJAQISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-11-7-3-2-5(8)4-6(7)10-9/h2-4,7H,1H3.
What are the key properties of 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene?
2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene has a molecular weight of 170.60 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-diazo-5-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 23311499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).