4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine

C10H10ClIN2 — CID 154980352

IUPAC4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]c(I)cc2=C(Cl)C1
InChIInChI=1S/C10H10ClIN2/c1-2-6-3-8(11)7-4-9(12)14-10(7)13-5-6/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyOHNWEUJTGNNTHM-UHFFFAOYSA-N
MW320.56 g/mol
LogP2.28
Rot. Bonds1

About 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine

4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 154980352) has the molecular formula C10H10ClIN2 and a molecular weight of 320.56 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID154980352
Molecular FormulaC10H10ClIN2
Molecular Weight320.56 g/mol
Exact Mass319.96
IUPAC Name4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]c(I)cc2=C(Cl)C1
InChIInChI=1S/C10H10ClIN2/c1-2-6-3-8(11)7-4-9(12)14-10(7)13-5-6/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyOHNWEUJTGNNTHM-UHFFFAOYSA-N
XLogP2.28
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine (CID 154980352) is 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=CN=c2[nH]c(I)cc2=C(Cl)C1.
What is the InChIKey of 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is OHNWEUJTGNNTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIN2/c1-2-6-3-8(11)7-4-9(12)14-10(7)13-5-6/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine?
4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 320.56 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 154980352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).