4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine

C11H13BrN2 — CID 123320471

IUPAC4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCC1=NN2C=CC(C)CC=C2C(Br)=C1
InChIInChI=1S/C11H13BrN2/c1-8-3-4-11-10(12)7-9(2)13-14(11)6-5-8/h4-8H,3H2,1-2H3
InChIKeyORUINNDLXCDXFX-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.39
Rot. Bonds

About 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine

4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine (PubChem CID 123320471) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine.

Molecular Properties

Compound Name4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
PubChem CID123320471
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
SMILESCC1=NN2C=CC(C)CC=C2C(Br)=C1
InChIInChI=1S/C11H13BrN2/c1-8-3-4-11-10(12)7-9(2)13-14(11)6-5-8/h4-8H,3H2,1-2H3
InChIKeyORUINNDLXCDXFX-UHFFFAOYSA-N
XLogP3.39
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-6-methylidene-3-propan-2-ylpyridazine
CID 58334537
4-Bromo-2-chloro-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
CID 90152352
2-(5-bromonona-1,3,5-trien-2-yl)-6-methyl-3H-pyridazine
CID 123444583
2-Bromo-4,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine
CID 123488140
2-Chloro-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
CID 123682772
9-Bromo-7-methyl-6,7-dihydropyridazino[1,6-a]azepine
CID 146476136
2-propan-2-yl-3H-pyrazolo[1,5-a]pyridin-3-ide;rhenium
CID 169165115
N-(2-methylidene-5-propan-2-yl-1-pyridinyl)propan-2-imine
CID 169851119
(2E)-2-[[(2E)-3-bromo-2-butylidene-1-pyridinyl]imino]-N,N-dimethylpropan-1-amine
CID 172375798
6-methylidene-1-[(Z)-pent-1-enyl]-3-propan-2-ylpyridazine
CID 174246566

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
The IUPAC name of 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine (CID 123320471) is 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine.
What is the SMILES notation for 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
The canonical SMILES for 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine is CC1=NN2C=CC(C)CC=C2C(Br)=C1.
What is the InChIKey of 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
The InChIKey is ORUINNDLXCDXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-8-3-4-11-10(12)7-9(2)13-14(11)6-5-8/h4-8H,3H2,1-2H3.
What are the key properties of 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine?
4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine has a molecular weight of 253.14 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,7-dimethyl-6,7-dihydropyridazino[1,6-a]azepine is sourced from PubChem (CID 123320471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).