(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine

C14H8Cl2N2 — CID 15961548

IUPAC(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine
SMILESClC1=c2\cccc\c2=N\C(Cl)=c2\cccc\c2=N\1
InChIInChI=1S/C14H8Cl2N2/c15-13-9-5-1-3-7-11(9)17-14(16)10-6-2-4-8-12(10)18-13/h1-8H/b13-9-,14-10-,17-11-,17-14+,18-12-,18-13+
InChIKeyDJQWGLFPWHESEO-ZHZWOCHRSA-N
MW275.14 g/mol
LogP1.25
Rot. Bonds

About (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine

(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine (PubChem CID 15961548) has the molecular formula C14H8Cl2N2 and a molecular weight of 275.14 g/mol. Its IUPAC name is (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine.

Molecular Properties

Compound Name(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine
PubChem CID15961548
Molecular FormulaC14H8Cl2N2
Molecular Weight275.14 g/mol
Exact Mass274.01
IUPAC Name(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine
SMILESClC1=c2\cccc\c2=N\C(Cl)=c2\cccc\c2=N\1
InChIInChI=1S/C14H8Cl2N2/c15-13-9-5-1-3-7-11(9)17-14(16)10-6-2-4-8-12(10)18-13/h1-8H/b13-9-,14-10-,17-11-,17-14+,18-12-,18-13+
InChIKeyDJQWGLFPWHESEO-ZHZWOCHRSA-N
XLogP1.25
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aZ,6E,10aZ,12Z)-6-chlorobenzo[c][1]benzazocine
CID 25035203
8,10,23,25-tetrazapentacyclo[24.4.0.02,7.011,16.017,22]triaconta-1,3,5,7,10,12,14,16,18,20,22,25,27,29-tetradecaene-9,24-dithione
CID 85284439
3-methyl-2-methylideneindole
CID 91485891
copper;bis(3-(hydroxyamino)indol-2-one)
CID 5473478
3-methoxyindol-2-one
CID 141311287
3-(1-chloro-2-fluoroethyl)indol-2-one
CID 175017063
azane;1,2-dichlorobenzene
CID 70584322
2-(chloromethylidene)benzimidazole
CID 141233786
copper bis(3-(oxidoamino)indol-2-one)
CID 6712942
1,2-dichlorobenzene;hydrate;hydrochloride
CID 141479272
(2Z)-2-benzylidene-3-phenylindole
CID 164680882
6H-benzo[a]carbazole
CID 141017182

Frequently Asked Questions

What is the IUPAC name of (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine?
The IUPAC name of (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine (CID 15961548) is (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine.
What is the SMILES notation for (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine?
The canonical SMILES for (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine is ClC1=c2\cccc\c2=N\C(Cl)=c2\cccc\c2=N\1.
What is the InChIKey of (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine?
The InChIKey is DJQWGLFPWHESEO-ZHZWOCHRSA-N. The full InChI is InChI=1S/C14H8Cl2N2/c15-13-9-5-1-3-7-11(9)17-14(16)10-6-2-4-8-12(10)18-13/h1-8H/b13-9-,14-10-,17-11-,17-14+,18-12-,18-13+.
What are the key properties of (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine?
(4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine has a molecular weight of 275.14 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aZ,6E,10aZ,12E)-6,12-dichlorobenzo[c][1,5]benzodiazocine is sourced from PubChem (CID 15961548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).