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

C10H10Cl2N2 — CID 163721976

IUPAC4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=C(Cl)N=c2[nH]ccc2=C(Cl)C1
InChIInChI=1S/C10H10Cl2N2/c1-2-6-5-8(11)7-3-4-13-10(7)14-9(6)12/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyKSIYNIUODRSZIU-UHFFFAOYSA-N
MW229.11 g/mol
LogP2.25
Rot. Bonds1

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

4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 163721976) has the molecular formula C10H10Cl2N2 and a molecular weight of 229.11 g/mol. Its IUPAC name is 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID163721976
Molecular FormulaC10H10Cl2N2
Molecular Weight229.11 g/mol
Exact Mass228.02
IUPAC Name4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=C(Cl)N=c2[nH]ccc2=C(Cl)C1
InChIInChI=1S/C10H10Cl2N2/c1-2-6-5-8(11)7-3-4-13-10(7)14-9(6)12/h3-4H,2,5H2,1H3,(H,13,14)
InChIKeyKSIYNIUODRSZIU-UHFFFAOYSA-N
XLogP2.25
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.11
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123185553
4-Chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123414169
(3E)-3-(1-chloro-3-methylidenepentylidene)-N-methyl-1H-pyrrol-2-imine
CID 137299626
(Z)-N-[(E)-2-chloro-3-cyclopenta-1,3-dien-1-ylprop-1-enyl]-N'-methyl-2-methylidenepent-3-enimidamide;ethane
CID 143338813
5-Chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
CID 143712040
6-Chloro-1,5-dihydropyrrolo[2,3-b]azepine
CID 143712823
1,5-Dihydropyrrolo[2,3-b]azepine;ethane
CID 143713059
Ethane;6-methyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 144945316
4,5-Dimethyl-1,7-dihydropyrrolo[2,3-b]azepine;molecular hydrogen
CID 153634003
4-Chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine
CID 154980352
4-chloro-6-ethyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 156054767
6-Chloro-5-methyl-2,10-diazabicyclo[5.3.0]deca-1,3,4,6,8-pentaene
CID 176540172

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine (CID 163721976) is 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=C(Cl)N=c2[nH]ccc2=C(Cl)C1.
What is the InChIKey of 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is KSIYNIUODRSZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2/c1-2-6-5-8(11)7-3-4-13-10(7)14-9(6)12/h3-4H,2,5H2,1H3,(H,13,14).
What are the key properties of 4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
4,7-dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 229.11 g/mol, XLogP of 2.25, 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-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 163721976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).