5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene

C9H8N2O — CID 175058354

IUPAC5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene
SMILESC#CCOC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H8N2O/c1-2-7-12-9-5-3-8(11-10)4-6-9/h1,3,5-6H,4,7H2
InChIKeyUOMUHHOHDUSHAL-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.15
Rot. Bonds2

About 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene

5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene (PubChem CID 175058354) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene
PubChem CID175058354
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene
SMILESC#CCOC1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H8N2O/c1-2-7-12-9-5-3-8(11-10)4-6-9/h1,3,5-6H,4,7H2
InChIKeyUOMUHHOHDUSHAL-UHFFFAOYSA-N
XLogP1.15
TPSA45.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.15
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene?
The IUPAC name of 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene (CID 175058354) is 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene?
The canonical SMILES for 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene is C#CCOC1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene?
The InChIKey is UOMUHHOHDUSHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-2-7-12-9-5-3-8(11-10)4-6-9/h1,3,5-6H,4,7H2.
What are the key properties of 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene?
5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene has a molecular weight of 160.18 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazo-2-prop-2-ynoxycyclohexa-1,3-diene is sourced from PubChem (CID 175058354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).