1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine

C12H17N3 — CID 21219762

IUPAC1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine
SMILESCCC1=CC(=[N+]=[N-])C=CC1N1CCCC1
InChIInChI=1S/C12H17N3/c1-2-10-9-11(14-13)5-6-12(10)15-7-3-4-8-15/h5-6,9,12H,2-4,7-8H2,1H3
InChIKeyJBMQTQDMKCQPNH-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.03
Rot. Bonds2

About 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine

1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine (PubChem CID 21219762) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine
PubChem CID21219762
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine
SMILESCCC1=CC(=[N+]=[N-])C=CC1N1CCCC1
InChIInChI=1S/C12H17N3/c1-2-10-9-11(14-13)5-6-12(10)15-7-3-4-8-15/h5-6,9,12H,2-4,7-8H2,1H3
InChIKeyJBMQTQDMKCQPNH-UHFFFAOYSA-N
XLogP2.03
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine (CID 21219762) is 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine is CCC1=CC(=[N+]=[N-])C=CC1N1CCCC1.
What is the InChIKey of 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine?
The InChIKey is JBMQTQDMKCQPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-10-9-11(14-13)5-6-12(10)15-7-3-4-8-15/h5-6,9,12H,2-4,7-8H2,1H3.
What are the key properties of 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine?
1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine has a molecular weight of 203.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diazo-2-ethylcyclohexa-2,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 21219762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).