1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine

C14H21N3 — CID 19931587

IUPAC1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine
SMILESCCCCC1=CC(=[N+]=[N-])C=CC1N1CCCC1
InChIInChI=1S/C14H21N3/c1-2-3-6-12-11-13(16-15)7-8-14(12)17-9-4-5-10-17/h7-8,11,14H,2-6,9-10H2,1H3
InChIKeyFRYVVUZDDNVZOY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.81
Rot. Bonds4

About 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine

1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine (PubChem CID 19931587) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine
PubChem CID19931587
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine
SMILESCCCCC1=CC(=[N+]=[N-])C=CC1N1CCCC1
InChIInChI=1S/C14H21N3/c1-2-3-6-12-11-13(16-15)7-8-14(12)17-9-4-5-10-17/h7-8,11,14H,2-6,9-10H2,1H3
InChIKeyFRYVVUZDDNVZOY-UHFFFAOYSA-N
XLogP2.81
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.81
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-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine (CID 19931587) is 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine is CCCCC1=CC(=[N+]=[N-])C=CC1N1CCCC1.
What is the InChIKey of 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine?
The InChIKey is FRYVVUZDDNVZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-2-3-6-12-11-13(16-15)7-8-14(12)17-9-4-5-10-17/h7-8,11,14H,2-6,9-10H2,1H3.
What are the key properties of 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine?
1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine has a molecular weight of 231.34 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-4-diazocyclohexa-2,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 19931587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).