5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C10H17ClN2 — CID 77114848

IUPAC5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CC=CCl
InChIInChI=1S/C10H17ClN2/c1-8-10-6-12-5-9(10)7-13(8)4-2-3-11/h2-3,8-10,12H,4-7H2,1H3
InChIKeyMARYJQRKVKWCEV-UHFFFAOYSA-N
MW200.71 g/mol
LogP1.28
Rot. Bonds2

About 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 77114848) has the molecular formula C10H17ClN2 and a molecular weight of 200.71 g/mol. Its IUPAC name is 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID77114848
Molecular FormulaC10H17ClN2
Molecular Weight200.71 g/mol
Exact Mass200.11
IUPAC Name5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1CC=CCl
InChIInChI=1S/C10H17ClN2/c1-8-10-6-12-5-9(10)7-13(8)4-2-3-11/h2-3,8-10,12H,4-7H2,1H3
InChIKeyMARYJQRKVKWCEV-UHFFFAOYSA-N
XLogP1.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.71
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 77114848) is 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1CC=CCl.
What is the InChIKey of 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is MARYJQRKVKWCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2/c1-8-10-6-12-5-9(10)7-13(8)4-2-3-11/h2-3,8-10,12H,4-7H2,1H3.
What are the key properties of 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 200.71 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroprop-2-enyl)-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 77114848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).