3-azido-1-ethylcyclohexa-1,3-diene

C8H11N3 — CID 57259895

IUPAC3-azido-1-ethylcyclohexa-1,3-diene
SMILESCCC1=CC(N=[N+]=[N-])=CCC1
InChIInChI=1S/C8H11N3/c1-2-7-4-3-5-8(6-7)10-11-9/h5-6H,2-4H2,1H3
InChIKeyXBPBOYRCWJEXMM-UHFFFAOYSA-N
MW149.20 g/mol
LogP3.31
Rot. Bonds2

About 3-azido-1-ethylcyclohexa-1,3-diene

3-azido-1-ethylcyclohexa-1,3-diene (PubChem CID 57259895) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 3-azido-1-ethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-azido-1-ethylcyclohexa-1,3-diene
PubChem CID57259895
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name3-azido-1-ethylcyclohexa-1,3-diene
SMILESCCC1=CC(N=[N+]=[N-])=CCC1
InChIInChI=1S/C8H11N3/c1-2-7-4-3-5-8(6-7)10-11-9/h5-6H,2-4H2,1H3
InChIKeyXBPBOYRCWJEXMM-UHFFFAOYSA-N
XLogP3.31
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 15316149
2-Azido-5-propan-2-ylidenecyclopenta-1,3-diene
CID 134861620
1-(1-Azidoethenyl)cyclohexene
CID 152673295
1-[(Z)-2-azidoprop-1-enyl]cyclopenta-1,3-diene
CID 58002896
5-ethyl-6-methyl-3H-pyridazin-3-ide;yttrium
CID 60087264
6,7-dihydro-5H-1,2-benzodiazepine
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3,3-Dimethyl-5-(2-methylprop-1-enyl)pyrazole
CID 70595726
1-Azido-4-methylcyclohexa-1,3-diene
CID 89161581
1-Azido-4-propan-2-ylcyclohexa-1,3-diene
CID 89176795
(3E,5E)-3-azido-6-methylocta-3,5-diene
CID 89301366
3,5-Dimethyl-6,7-dihydrocinnoline
CID 89495239
3,4-Dimethyl-6,7-dihydrocinnoline
CID 89495252

Frequently Asked Questions

What is the IUPAC name of 3-azido-1-ethylcyclohexa-1,3-diene?
The IUPAC name of 3-azido-1-ethylcyclohexa-1,3-diene (CID 57259895) is 3-azido-1-ethylcyclohexa-1,3-diene.
What is the SMILES notation for 3-azido-1-ethylcyclohexa-1,3-diene?
The canonical SMILES for 3-azido-1-ethylcyclohexa-1,3-diene is CCC1=CC(N=[N+]=[N-])=CCC1.
What is the InChIKey of 3-azido-1-ethylcyclohexa-1,3-diene?
The InChIKey is XBPBOYRCWJEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-2-7-4-3-5-8(6-7)10-11-9/h5-6H,2-4H2,1H3.
What are the key properties of 3-azido-1-ethylcyclohexa-1,3-diene?
3-azido-1-ethylcyclohexa-1,3-diene has a molecular weight of 149.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-ethylcyclohexa-1,3-diene is sourced from PubChem (CID 57259895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).