5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene

C13H15ClN2 — CID 91474364

IUPAC5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
SMILESClC1CC2=CCCC3CC=CC=C3C2N=N1
InChIInChI=1S/C13H15ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,6-7,9,12-13H,3-5,8H2
InChIKeyPBQGMZBMAOZQNT-UHFFFAOYSA-N
MW234.73 g/mol
LogP4.00
Rot. Bonds

About 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene

5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene (PubChem CID 91474364) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene.

Molecular Properties

Compound Name5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
PubChem CID91474364
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
SMILESClC1CC2=CCCC3CC=CC=C3C2N=N1
InChIInChI=1S/C13H15ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,6-7,9,12-13H,3-5,8H2
InChIKeyPBQGMZBMAOZQNT-UHFFFAOYSA-N
XLogP4.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(2-azidopropyl)-5-chloro-4,5-dihydro-1H-indene
CID 57161509
3,4-Diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene
CID 90751687

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
The IUPAC name of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene (CID 91474364) is 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene.
What is the SMILES notation for 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
The canonical SMILES for 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene is ClC1CC2=CCCC3CC=CC=C3C2N=N1.
What is the InChIKey of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
The InChIKey is PBQGMZBMAOZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,6-7,9,12-13H,3-5,8H2.
What are the key properties of 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene?
5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene has a molecular weight of 234.73 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),3,7,13-tetraene is sourced from PubChem (CID 91474364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).