5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride

C7H9ClN2O — CID 141328970

IUPAC5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride
SMILESCOC1=CCC(=[N+]=[N-])C=C1.Cl
InChIInChI=1S/C7H8N2O.ClH/c1-10-7-4-2-6(9-8)3-5-7;/h2,4-5H,3H2,1H3;1H
InChIKeyXLGKYHAQIVQMBU-UHFFFAOYSA-N
MW172.62 g/mol
LogP1.57
Rot. Bonds1

About 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride

5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride (PubChem CID 141328970) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride.

Molecular Properties

Compound Name5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride
PubChem CID141328970
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride
SMILESCOC1=CCC(=[N+]=[N-])C=C1.Cl
InChIInChI=1S/C7H8N2O.ClH/c1-10-7-4-2-6(9-8)3-5-7;/h2,4-5H,3H2,1H3;1H
InChIKeyXLGKYHAQIVQMBU-UHFFFAOYSA-N
XLogP1.57
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 51.57
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'}

Analyze 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride?
The IUPAC name of 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride (CID 141328970) is 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride.
What is the SMILES notation for 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride?
The canonical SMILES for 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride is COC1=CCC(=[N+]=[N-])C=C1.Cl.
What is the InChIKey of 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride?
The InChIKey is XLGKYHAQIVQMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.ClH/c1-10-7-4-2-6(9-8)3-5-7;/h2,4-5H,3H2,1H3;1H.
What are the key properties of 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride?
5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride has a molecular weight of 172.62 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-methoxycyclohexa-1,3-diene;hydrochloride is sourced from PubChem (CID 141328970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).