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

C10H13N3 — CID 23339719

IUPAC1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine
SMILES[N-]=[N+]=C1C=CC(N2CCCC2)=CC1
InChIInChI=1S/C10H13N3/c11-12-9-3-5-10(6-4-9)13-7-1-2-8-13/h3,5-6H,1-2,4,7-8H2
InChIKeyRWCAXNBYPKHDBR-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.60
Rot. Bonds1

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

1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine (PubChem CID 23339719) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine
PubChem CID23339719
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine
SMILES[N-]=[N+]=C1C=CC(N2CCCC2)=CC1
InChIInChI=1S/C10H13N3/c11-12-9-3-5-10(6-4-9)13-7-1-2-8-13/h3,5-6H,1-2,4,7-8H2
InChIKeyRWCAXNBYPKHDBR-UHFFFAOYSA-N
XLogP1.60
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.60
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-diazocyclohexa-1,5-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine (CID 23339719) is 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine is [N-]=[N+]=C1C=CC(N2CCCC2)=CC1.
What is the InChIKey of 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine?
The InChIKey is RWCAXNBYPKHDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c11-12-9-3-5-10(6-4-9)13-7-1-2-8-13/h3,5-6H,1-2,4,7-8H2.
What are the key properties of 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine?
1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine has a molecular weight of 175.23 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diazocyclohexa-1,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 23339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).