4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one

C13H16ClN3O2 — CID 167952116

IUPAC4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one
SMILESNC12CCCC1CN(C(=O)c1cc(Cl)[nH]c(=O)c1)C2
InChIInChI=1S/C13H16ClN3O2/c14-10-4-8(5-11(18)16-10)12(19)17-6-9-2-1-3-13(9,15)7-17/h4-5,9H,1-3,6-7,15H2,(H,16,18)
InChIKeyHJMOTPZVBIOGIX-UHFFFAOYSA-N
MW281.74 g/mol
LogP0.98
Rot. Bonds1

About 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one

4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one (PubChem CID 167952116) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one
PubChem CID167952116
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one
SMILESNC12CCCC1CN(C(=O)c1cc(Cl)[nH]c(=O)c1)C2
InChIInChI=1S/C13H16ClN3O2/c14-10-4-8(5-11(18)16-10)12(19)17-6-9-2-1-3-13(9,15)7-17/h4-5,9H,1-3,6-7,15H2,(H,16,18)
InChIKeyHJMOTPZVBIOGIX-UHFFFAOYSA-N
XLogP0.98
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 50.98
H-Bond Donors ≤ 52
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 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one?
The IUPAC name of 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one (CID 167952116) is 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one.
What is the SMILES notation for 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one?
The canonical SMILES for 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one is NC12CCCC1CN(C(=O)c1cc(Cl)[nH]c(=O)c1)C2.
What is the InChIKey of 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one?
The InChIKey is HJMOTPZVBIOGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-10-4-8(5-11(18)16-10)12(19)17-6-9-2-1-3-13(9,15)7-17/h4-5,9H,1-3,6-7,15H2,(H,16,18).
What are the key properties of 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one?
4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one has a molecular weight of 281.74 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-6-chloro-1H-pyridin-2-one is sourced from PubChem (CID 167952116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).