4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile

C13H11N3 — CID 145004048

IUPAC4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile
SMILESN#Cc1ccc(C2NNC=CC3C=C32)cc1
InChIInChI=1S/C13H11N3/c14-8-9-1-3-10(4-2-9)13-12-7-11(12)5-6-15-16-13/h1-7,11,13,15-16H
InChIKeyWZWZZRBNQDQVHZ-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.78
Rot. Bonds1

About 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile

4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile (PubChem CID 145004048) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile
PubChem CID145004048
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile
SMILESN#Cc1ccc(C2NNC=CC3C=C32)cc1
InChIInChI=1S/C13H11N3/c14-8-9-1-3-10(4-2-9)13-12-7-11(12)5-6-15-16-13/h1-7,11,13,15-16H
InChIKeyWZWZZRBNQDQVHZ-UHFFFAOYSA-N
XLogP1.78
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile?
The IUPAC name of 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile (CID 145004048) is 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile.
What is the SMILES notation for 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile?
The canonical SMILES for 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile is N#Cc1ccc(C2NNC=CC3C=C32)cc1.
What is the InChIKey of 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile?
The InChIKey is WZWZZRBNQDQVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c14-8-9-1-3-10(4-2-9)13-12-7-11(12)5-6-15-16-13/h1-7,11,13,15-16H.
What are the key properties of 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile?
4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile has a molecular weight of 209.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diazabicyclo[5.1.0]octa-1(8),5-dien-2-yl)benzonitrile is sourced from PubChem (CID 145004048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).