but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole

C16H17ClN2O4 — CID 173192131

IUPACbut-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESClc1ccc(C2=CCC3CNCC23)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H13ClN2.C4H4O4/c13-12-4-2-9(6-15-12)10-3-1-8-5-14-7-11(8)10;5-3(6)1-2-4(7)8/h2-4,6,8,11,14H,1,5,7H2;1-2H,(H,5,6)(H,7,8)
InChIKeyFZAUOPFHSYMDAQ-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.07
Rot. Bonds3

About but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole

but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 173192131) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Namebut-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID173192131
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Namebut-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESClc1ccc(C2=CCC3CNCC23)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C12H13ClN2.C4H4O4/c13-12-4-2-9(6-15-12)10-3-1-8-5-14-7-11(8)10;5-3(6)1-2-4(7)8/h2-4,6,8,11,14H,1,5,7H2;1-2H,(H,5,6)(H,7,8)
InChIKeyFZAUOPFHSYMDAQ-UHFFFAOYSA-N
XLogP2.07
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole (CID 173192131) is but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is Clc1ccc(C2=CCC3CNCC23)cn1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is FZAUOPFHSYMDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.C4H4O4/c13-12-4-2-9(6-15-12)10-3-1-8-5-14-7-11(8)10;5-3(6)1-2-4(7)8/h2-4,6,8,11,14H,1,5,7H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole?
but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 336.78 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 173192131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).