3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine

C13H11ClN2O2 — CID 43583883

IUPAC3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
SMILESClc1ccc(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C13H11ClN2O2/c14-13-5-3-10(15-16-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2
InChIKeyPCZHNBRWOOSOCI-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.96
Rot. Bonds1

About 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine

3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine (PubChem CID 43583883) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine.

Molecular Properties

Compound Name3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
PubChem CID43583883
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine
SMILESClc1ccc(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C13H11ClN2O2/c14-13-5-3-10(15-16-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2
InChIKeyPCZHNBRWOOSOCI-UHFFFAOYSA-N
XLogP2.96
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole
CID 80645898
2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrimidine
CID 79072757
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazole
CID 82129027
7-(4-propan-2-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 58689144
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
2-bromo-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-oxazole
CID 102974620
4,6-dichloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoropyrimidine
CID 80550965
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenol
CID 83128683
1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
CID 82772106
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazol-5-yl]propan-1-amine
CID 106223951
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-1,3-thiazole
CID 9320259
N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 2746849

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine?
The IUPAC name of 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine (CID 43583883) is 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine.
What is the SMILES notation for 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine?
The canonical SMILES for 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine is Clc1ccc(-c2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine?
The InChIKey is PCZHNBRWOOSOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c14-13-5-3-10(15-16-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2.
What are the key properties of 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine?
3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine has a molecular weight of 262.70 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyridazine is sourced from PubChem (CID 43583883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).