2-(chloromethoxy)-5-diazocyclohexa-1,3-diene

C7H7ClN2O — CID 57085477

IUPAC2-(chloromethoxy)-5-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(OCCl)=CC1
InChIInChI=1S/C7H7ClN2O/c8-5-11-7-3-1-6(10-9)2-4-7/h1,3-4H,2,5H2
InChIKeyLNNVFFCBZWXOQD-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.71
Rot. Bonds2

About 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene

2-(chloromethoxy)-5-diazocyclohexa-1,3-diene (PubChem CID 57085477) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(chloromethoxy)-5-diazocyclohexa-1,3-diene
PubChem CID57085477
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name2-(chloromethoxy)-5-diazocyclohexa-1,3-diene
SMILES[N-]=[N+]=C1C=CC(OCCl)=CC1
InChIInChI=1S/C7H7ClN2O/c8-5-11-7-3-1-6(10-9)2-4-7/h1,3-4H,2,5H2
InChIKeyLNNVFFCBZWXOQD-UHFFFAOYSA-N
XLogP1.71
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'alkyl_halide', '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

5-Diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene;hydrochloride
CID 141328986
5-Diazo-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 141328987
1-(Chloromethoxy)-6-diazocyclohexa-1,3-diene
CID 23456775
5-Diazo-2-ethoxycyclohexa-1,3-diene
CID 54072613
5-Diazo-2-methoxycyclohexa-1,3-diene
CID 54511007
3-Chloro-5-diazo-2-methoxycyclohexa-1,3-diene
CID 56616431
6-Diazo-2-ethoxycyclohexa-1,3-diene
CID 57095465
6-Diazo-2-methoxycyclohexa-1,3-diene
CID 57138947
5-Diazo-2-methoxycyclohexa-1,3-diene;hydrochloride
CID 141328970
ZINC;5-diazo-2-methoxycyclohexa-1,3-diene;dichloride
CID 158874390
ZINC;3-chloro-5-diazo-2-methoxycyclohexa-1,3-diene;dichloride
CID 173374367
(Z)-(4-methoxycyclohexa-2,4-dien-1-ylidene)hydrazine
CID 173497929

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene?
The IUPAC name of 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene (CID 57085477) is 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene.
What is the SMILES notation for 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene?
The canonical SMILES for 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene is [N-]=[N+]=C1C=CC(OCCl)=CC1.
What is the InChIKey of 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene?
The InChIKey is LNNVFFCBZWXOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c8-5-11-7-3-1-6(10-9)2-4-7/h1,3-4H,2,5H2.
What are the key properties of 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene?
2-(chloromethoxy)-5-diazocyclohexa-1,3-diene has a molecular weight of 170.60 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethoxy)-5-diazocyclohexa-1,3-diene is sourced from PubChem (CID 57085477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).