5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine

C8H9ClN2 — CID 143712040

IUPAC5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
SMILESClC1C=c2cc[nH]c2=NCC1
InChIInChI=1S/C8H9ClN2/c9-7-2-4-11-8-6(5-7)1-3-10-8/h1,3,5,7H,2,4H2,(H,10,11)
InChIKeyULLIPJHNQQIHJY-UHFFFAOYSA-N
MW168.63 g/mol
LogP0.43
Rot. Bonds

About 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine

5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine (PubChem CID 143712040) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
PubChem CID143712040
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
SMILESClC1C=c2cc[nH]c2=NCC1
InChIInChI=1S/C8H9ClN2/c9-7-2-4-11-8-6(5-7)1-3-10-8/h1,3,5,7H,2,4H2,(H,10,11)
InChIKeyULLIPJHNQQIHJY-UHFFFAOYSA-N
XLogP0.43
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
5-chloro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89259806
(5R)-5-chloro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 89260859
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
5-chloro-3-methyl-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 143711961
5-chloro-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine;ethane
CID 143712066
(5R)-5-(chloromethyl)-5,6-dihydro-1H-pyrrolo[2,3-b]pyridine
CID 143712549
(3Z)-N-[(E)-2-chloroethenyl]-3-ethylidene-4H-pyridin-2-amine
CID 143712815
6-Chloro-1,5-dihydropyrrolo[2,3-b]azepine
CID 143712823
1,5-Dihydropyrrolo[2,3-b]azepine;ethane
CID 143713059

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
The IUPAC name of 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine (CID 143712040) is 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
The canonical SMILES for 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine is ClC1C=c2cc[nH]c2=NCC1.
What is the InChIKey of 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
The InChIKey is ULLIPJHNQQIHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2/c9-7-2-4-11-8-6(5-7)1-3-10-8/h1,3,5,7H,2,4H2,(H,10,11).
What are the key properties of 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine has a molecular weight of 168.63 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 143712040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).