2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C11H19ClN2 — CID 164656137

IUPAC2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC/C=C/CN1CCN2CC(Cl)CC2C1
InChIInChI=1S/C11H19ClN2/c1-2-3-4-13-5-6-14-8-10(12)7-11(14)9-13/h2-3,10-11H,4-9H2,1H3/b3-2+
InChIKeySXKHAEDERZGJIN-NSCUHMNNSA-N
MW214.74 g/mol
LogP1.56
Rot. Bonds2

About 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 164656137) has the molecular formula C11H19ClN2 and a molecular weight of 214.74 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID164656137
Molecular FormulaC11H19ClN2
Molecular Weight214.74 g/mol
Exact Mass214.12
IUPAC Name2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC/C=C/CN1CCN2CC(Cl)CC2C1
InChIInChI=1S/C11H19ClN2/c1-2-3-4-13-5-6-14-8-10(12)7-11(14)9-13/h2-3,10-11H,4-9H2,1H3/b3-2+
InChIKeySXKHAEDERZGJIN-NSCUHMNNSA-N
XLogP1.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.74
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-but-2-enyl]aziridine
CID 5362970
1-[(E)-but-2-enyl]aziridine
CID 5362969
[1-[(E)-but-2-enyl]pyrrolidin-3-yl]methanamine
CID 62064120
1-but-2-enylazetidine
CID 544280
4-[(E)-but-2-enyl]morpholine
CID 10909666
methyl 4-[(E)-but-2-enyl]morpholine-2-carboxylate
CID 78926479
2-[1-[(E)-but-2-enyl]azetidin-3-yl]ethanamine
CID 131248661
methyl 1-but-2-enylpyrrolidine-3-carboxylate
CID 112730748
1-[(Z)-but-2-enyl]-4-ethylpiperidine
CID 145238229
2-ethyl-7-methoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 142312917
4-[(E)-but-2-enyl]-6-(chloromethyl)-2,2-dimethylmorpholine
CID 107897805
2-(4-but-2-enylpiperazin-1-yl)propanoic acid
CID 76939170

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 164656137) is 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C/C=C/CN1CCN2CC(Cl)CC2C1.
What is the InChIKey of 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is SXKHAEDERZGJIN-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H19ClN2/c1-2-3-4-13-5-6-14-8-10(12)7-11(14)9-13/h2-3,10-11H,4-9H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 214.74 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-7-chloro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 164656137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).