4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine

C10H9BrClIN2 — CID 154469735

IUPAC4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCC1C=C(I)N2N=C(Cl)C=C(Br)C2=CC1
InChIInChI=1S/C10H9BrClIN2/c1-6-2-3-8-7(11)5-9(12)14-15(8)10(13)4-6/h3-6H,2H2,1H3
InChIKeyFWCRVTFRRHMNRL-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.33
Rot. Bonds

About 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine

4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine (PubChem CID 154469735) has the molecular formula C10H9BrClIN2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine.

Molecular Properties

Compound Name4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
PubChem CID154469735
Molecular FormulaC10H9BrClIN2
Molecular Weight399.46 g/mol
Exact Mass397.87
IUPAC Name4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCC1C=C(I)N2N=C(Cl)C=C(Br)C2=CC1
InChIInChI=1S/C10H9BrClIN2/c1-6-2-3-8-7(11)5-9(12)14-15(8)10(13)4-6/h3-6H,2H2,1H3
InChIKeyFWCRVTFRRHMNRL-UHFFFAOYSA-N
XLogP4.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-2-chloro-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
CID 90152352
9-Bromo-2-chloro-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
CID 123232977
4-Bromo-2-chloro-9-ethyl-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
CID 123753929
(6S)-4-bromo-2-chloro-8-iodo-6-methyl-6H-pyrido[1,2-b]pyridazine
CID 164174165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine?
The IUPAC name of 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine (CID 154469735) is 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine.
What is the SMILES notation for 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine?
The canonical SMILES for 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine is CC1C=C(I)N2N=C(Cl)C=C(Br)C2=CC1.
What is the InChIKey of 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine?
The InChIKey is FWCRVTFRRHMNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClIN2/c1-6-2-3-8-7(11)5-9(12)14-15(8)10(13)4-6/h3-6H,2H2,1H3.
What are the key properties of 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine?
4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine has a molecular weight of 399.46 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-9-iodo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine is sourced from PubChem (CID 154469735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).