(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride

C11H14Cl3N3 — CID 87785000

IUPAC(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
SMILESCl.Clc1cc(N2CC3CCN[C@@H]3C2)cnc1Cl
InChIInChI=1S/C11H13Cl2N3.ClH/c12-9-3-8(4-15-11(9)13)16-5-7-1-2-14-10(7)6-16;/h3-4,7,10,14H,1-2,5-6H2;1H/t7?,10-;/m1./s1
InChIKeyHICHVKKXKFJWOW-DLGLCQKISA-N
MW294.61 g/mol
LogP2.61
Rot. Bonds1

About (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride

(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride (PubChem CID 87785000) has the molecular formula C11H14Cl3N3 and a molecular weight of 294.61 g/mol. Its IUPAC name is (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
PubChem CID87785000
Molecular FormulaC11H14Cl3N3
Molecular Weight294.61 g/mol
Exact Mass293.03
IUPAC Name(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride
SMILESCl.Clc1cc(N2CC3CCN[C@@H]3C2)cnc1Cl
InChIInChI=1S/C11H13Cl2N3.ClH/c12-9-3-8(4-15-11(9)13)16-5-7-1-2-14-10(7)6-16;/h3-4,7,10,14H,1-2,5-6H2;1H/t7?,10-;/m1./s1
InChIKeyHICHVKKXKFJWOW-DLGLCQKISA-N
XLogP2.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.61
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride?
The IUPAC name of (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride (CID 87785000) is (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride.
What is the SMILES notation for (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride?
The canonical SMILES for (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride is Cl.Clc1cc(N2CC3CCN[C@@H]3C2)cnc1Cl.
What is the InChIKey of (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride?
The InChIKey is HICHVKKXKFJWOW-DLGLCQKISA-N. The full InChI is InChI=1S/C11H13Cl2N3.ClH/c12-9-3-8(4-15-11(9)13)16-5-7-1-2-14-10(7)6-16;/h3-4,7,10,14H,1-2,5-6H2;1H/t7?,10-;/m1./s1.
What are the key properties of (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride?
(6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride has a molecular weight of 294.61 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-5-(5,6-dichloro-3-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole;hydrochloride is sourced from PubChem (CID 87785000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).