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

C13H17ClN2 — CID 123926233

IUPAC4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]c(CC)c(C)c2=C(Cl)C1
InChIInChI=1S/C13H17ClN2/c1-4-9-6-10(14)12-8(3)11(5-2)16-13(12)15-7-9/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyMDATWCNMFNAIFU-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.55
Rot. Bonds2

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

4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine (PubChem CID 123926233) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine
PubChem CID123926233
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine
SMILESCCC1=CN=c2[nH]c(CC)c(C)c2=C(Cl)C1
InChIInChI=1S/C13H17ClN2/c1-4-9-6-10(14)12-8(3)11(5-2)16-13(12)15-7-9/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyMDATWCNMFNAIFU-UHFFFAOYSA-N
XLogP2.55
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-Chloro-3,6-diethyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123185553
4,7-Dichloro-6-ethyl-2-methyl-1,5-dihydropyrrolo[2,3-b]azepine
CID 123892417
7-Chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
CID 134375817
Ethane;2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine;molecular hydrogen
CID 156725955
6-[(3E)-3-chloropenta-1,3-dien-2-yl]-2-methyl-7-methylidene-1H-pyrido[2,3-d]pyrimidine
CID 143710900

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
The IUPAC name of 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine (CID 123926233) is 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
The canonical SMILES for 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine is CCC1=CN=c2[nH]c(CC)c(C)c2=C(Cl)C1.
What is the InChIKey of 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
The InChIKey is MDATWCNMFNAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-4-9-6-10(14)12-8(3)11(5-2)16-13(12)15-7-9/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine?
4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine has a molecular weight of 236.75 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-diethyl-3-methyl-1,5-dihydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 123926233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).