1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine

C11H15N3 — CID 21285020

IUPAC1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCC1=CC(=[N+]=[N-])CC=C1N1CCCC1
InChIInChI=1S/C11H15N3/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14/h5,8H,2-4,6-7H2,1H3
InChIKeyZWIMVDWBFBHHCV-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.99
Rot. Bonds1

About 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine

1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine (PubChem CID 21285020) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
PubChem CID21285020
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCC1=CC(=[N+]=[N-])CC=C1N1CCCC1
InChIInChI=1S/C11H15N3/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14/h5,8H,2-4,6-7H2,1H3
InChIKeyZWIMVDWBFBHHCV-UHFFFAOYSA-N
XLogP1.99
TPSA39.64 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.99
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-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine (CID 21285020) is 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine is CC1=CC(=[N+]=[N-])CC=C1N1CCCC1.
What is the InChIKey of 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The InChIKey is ZWIMVDWBFBHHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-9-8-10(13-12)4-5-11(9)14-6-2-3-7-14/h5,8H,2-4,6-7H2,1H3.
What are the key properties of 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine has a molecular weight of 189.26 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-diazo-6-methylcyclohexa-1,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 21285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).