4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine

C11H12Cl2N2 — CID 123892417

IUPAC4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=C(Cl)N=c2[nH]c(C)cc2=C(Cl)C1
InChIInChI=1S/C11H12Cl2N2/c1-3-7-5-9(12)8-4-6(2)14-11(8)15-10(7)13/h4H,3,5H2,1-2H3,(H,14,15)
InChIKeyJWOMGQDSKVMYRA-UHFFFAOYSA-N
MW243.14 g/mol
LogP2.55
Rot. Bonds1

About 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine

4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 123892417) has the molecular formula C11H12Cl2N2 and a molecular weight of 243.14 g/mol. Its IUPAC name is 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID123892417
Molecular FormulaC11H12Cl2N2
Molecular Weight243.14 g/mol
Exact Mass242.04
IUPAC Name4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=C(Cl)N=c2[nH]c(C)cc2=C(Cl)C1
InChIInChI=1S/C11H12Cl2N2/c1-3-7-5-9(12)8-4-6(2)14-11(8)15-10(7)13/h4H,3,5H2,1-2H3,(H,14,15)
InChIKeyJWOMGQDSKVMYRA-UHFFFAOYSA-N
XLogP2.55
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine (CID 123892417) is 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=C(Cl)N=c2[nH]c(C)cc2=C(Cl)C1.
What is the InChIKey of 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is JWOMGQDSKVMYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2/c1-3-7-5-9(12)8-4-6(2)14-11(8)15-10(7)13/h4H,3,5H2,1-2H3,(H,14,15).
What are the key properties of 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 243.14 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 123892417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).