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

C10H11ClN2 — CID 123414169

IUPAC4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]ccc2=C(Cl)C1
InChIInChI=1S/C10H11ClN2/c1-2-7-5-9(11)8-3-4-12-10(8)13-6-7/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKeyQCKYQWBQFUCRSC-UHFFFAOYSA-N
MW194.67 g/mol
LogP1.68
Rot. Bonds1

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

4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 123414169) has the molecular formula C10H11ClN2 and a molecular weight of 194.67 g/mol. Its IUPAC name is 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID123414169
Molecular FormulaC10H11ClN2
Molecular Weight194.67 g/mol
Exact Mass194.06
IUPAC Name4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]ccc2=C(Cl)C1
InChIInChI=1S/C10H11ClN2/c1-2-7-5-9(11)8-3-4-12-10(8)13-6-7/h3-4,6H,2,5H2,1H3,(H,12,13)
InChIKeyQCKYQWBQFUCRSC-UHFFFAOYSA-N
XLogP1.68
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine (CID 123414169) is 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=CN=c2[nH]ccc2=C(Cl)C1.
What is the InChIKey of 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is QCKYQWBQFUCRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-2-7-5-9(11)8-3-4-12-10(8)13-6-7/h3-4,6H,2,5H2,1H3,(H,12,13).
What are the key properties of 4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine?
4-chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 194.67 g/mol, XLogP of 1.68, 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-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 123414169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).