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

C10H13ClN2O2 — CID 20504815

IUPAC2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene
SMILESCCOC1=CC(=[N+]=[N-])C(OCC)C=C1Cl
InChIInChI=1S/C10H13ClN2O2/c1-3-14-9-6-8(13-12)10(15-4-2)5-7(9)11/h5-6,10H,3-4H2,1-2H3
InChIKeyQWKDRJUVSQGERP-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.12
Rot. Bonds4

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

2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene (PubChem CID 20504815) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene
PubChem CID20504815
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene
SMILESCCOC1=CC(=[N+]=[N-])C(OCC)C=C1Cl
InChIInChI=1S/C10H13ClN2O2/c1-3-14-9-6-8(13-12)10(15-4-2)5-7(9)11/h5-6,10H,3-4H2,1-2H3
InChIKeyQWKDRJUVSQGERP-UHFFFAOYSA-N
XLogP2.12
TPSA54.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene?
The IUPAC name of 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene (CID 20504815) is 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene.
What is the SMILES notation for 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene?
The canonical SMILES for 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene is CCOC1=CC(=[N+]=[N-])C(OCC)C=C1Cl.
What is the InChIKey of 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene?
The InChIKey is QWKDRJUVSQGERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-3-14-9-6-8(13-12)10(15-4-2)5-7(9)11/h5-6,10H,3-4H2,1-2H3.
What are the key properties of 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene?
2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene has a molecular weight of 228.68 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-diazo-3,6-diethoxycyclohexa-1,3-diene is sourced from PubChem (CID 20504815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).