(4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene

C13H17N3O — CID 44579194

IUPAC(4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
SMILESCOc1ccc(/N=N/C=C2\CCCN2C)cc1
InChIInChI=1S/C13H17N3O/c1-16-9-3-4-12(16)10-14-15-11-5-7-13(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b12-10+,15-14+
InChIKeyQPQXOZUIXZSJKT-CXQIITPCSA-N
MW231.30 g/mol
LogP3.35
Rot. Bonds3

About (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene

(4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene (PubChem CID 44579194) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
PubChem CID44579194
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene
SMILESCOc1ccc(/N=N/C=C2\CCCN2C)cc1
InChIInChI=1S/C13H17N3O/c1-16-9-3-4-12(16)10-14-15-11-5-7-13(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b12-10+,15-14+
InChIKeyQPQXOZUIXZSJKT-CXQIITPCSA-N
XLogP3.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The IUPAC name of (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene (CID 44579194) is (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene.
What is the SMILES notation for (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The canonical SMILES for (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene is COc1ccc(/N=N/C=C2\CCCN2C)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
The InChIKey is QPQXOZUIXZSJKT-CXQIITPCSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16-9-3-4-12(16)10-14-15-11-5-7-13(17-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3/b12-10+,15-14+.
What are the key properties of (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene?
(4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene has a molecular weight of 231.30 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(E)-(1-methylpyrrolidin-2-ylidene)methyl]diazene is sourced from PubChem (CID 44579194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).