6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene

C13H12Cl2N2 — CID 123395970

IUPAC6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene
SMILESClC1=C(Cl)NC2=CC3C4C=CC(C4)C3C=C2N1
InChIInChI=1S/C13H12Cl2N2/c14-12-13(15)17-11-5-9-7-2-1-6(3-7)8(9)4-10(11)16-12/h1-2,4-9,16-17H,3H2
InChIKeyAMIQXAKWHJZHRF-UHFFFAOYSA-N
MW267.16 g/mol
LogP3.00
Rot. Bonds

About 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene

6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene (PubChem CID 123395970) has the molecular formula C13H12Cl2N2 and a molecular weight of 267.16 g/mol. Its IUPAC name is 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene.

Molecular Properties

Compound Name6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene
PubChem CID123395970
Molecular FormulaC13H12Cl2N2
Molecular Weight267.16 g/mol
Exact Mass266.04
IUPAC Name6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene
SMILESClC1=C(Cl)NC2=CC3C4C=CC(C4)C3C=C2N1
InChIInChI=1S/C13H12Cl2N2/c14-12-13(15)17-11-5-9-7-2-1-6(3-7)8(9)4-10(11)16-12/h1-2,4-9,16-17H,3H2
InChIKeyAMIQXAKWHJZHRF-UHFFFAOYSA-N
XLogP3.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene?
The IUPAC name of 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene (CID 123395970) is 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene.
What is the SMILES notation for 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene?
The canonical SMILES for 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene is ClC1=C(Cl)NC2=CC3C4C=CC(C4)C3C=C2N1.
What is the InChIKey of 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene?
The InChIKey is AMIQXAKWHJZHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2/c14-12-13(15)17-11-5-9-7-2-1-6(3-7)8(9)4-10(11)16-12/h1-2,4-9,16-17H,3H2.
What are the key properties of 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene?
6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene has a molecular weight of 267.16 g/mol, XLogP of 3.00, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5,8-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-3,6,9,13-tetraene is sourced from PubChem (CID 123395970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).