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

C12H15ClN2 — CID 123185553

IUPAC4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]cc(CC)c2=C(Cl)C1
InChIInChI=1S/C12H15ClN2/c1-3-8-5-10(13)11-9(4-2)7-15-12(11)14-6-8/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyPPJOSTWBCZIKHW-UHFFFAOYSA-N
MW222.72 g/mol
LogP2.24
Rot. Bonds2

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

4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 123185553) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID123185553
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]cc(CC)c2=C(Cl)C1
InChIInChI=1S/C12H15ClN2/c1-3-8-5-10(13)11-9(4-2)7-15-12(11)14-6-8/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyPPJOSTWBCZIKHW-UHFFFAOYSA-N
XLogP2.24
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-4-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 88569346
4-Chloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123414169
4-Chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123926233
(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
7-chloro-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine;ethane
CID 143712667
4-Chloro-6-ethyl-2-iodo-1,5-dihydropyrrolo[2,3-b]azepine
CID 154980352
4,7-Dichloro-6-ethyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 163721976
(Z)-N-[(E)-2-chloro-3-cyclopenta-1,3-dien-1-ylprop-1-enyl]-N'-methyl-2-methylidenepent-3-enimidamide
CID 143338814
7-chloro-3,4,6,9-tetrahydro-2H-pyrido[2,3-b]azepine
CID 143712668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine (CID 123185553) is 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=CN=c2[nH]cc(CC)c2=C(Cl)C1.
What is the InChIKey of 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is PPJOSTWBCZIKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-3-8-5-10(13)11-9(4-2)7-15-12(11)14-6-8/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine?
4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 222.72 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 123185553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).