N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride

C13H19ClN2O — CID 123663009

IUPACN-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride
SMILESCCC(/N=C(\C)Cl)=C1CC2CCCCN2C1=O
InChIInChI=1S/C13H19ClN2O/c1-3-12(15-9(2)14)11-8-10-6-4-5-7-16(10)13(11)17/h10H,3-8H2,1-2H3/b12-11?,15-9+
InChIKeyZMZDECYJHOFAPU-JMVBCVDSSA-N
MW254.76 g/mol
LogP3.09
Rot. Bonds2

About N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride

N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride (PubChem CID 123663009) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride.

Molecular Properties

Compound NameN-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride
PubChem CID123663009
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride
SMILESCCC(/N=C(\C)Cl)=C1CC2CCCCN2C1=O
InChIInChI=1S/C13H19ClN2O/c1-3-12(15-9(2)14)11-8-10-6-4-5-7-16(10)13(11)17/h10H,3-8H2,1-2H3/b12-11?,15-9+
InChIKeyZMZDECYJHOFAPU-JMVBCVDSSA-N
XLogP3.09
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 132538717
1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
CID 2752792
2-ethyl-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
CID 139702649
(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10888327
(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 143467381
3-ethyl-2-(3-methylcyclohexyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79917136
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
(2R,8aR)-2-amino-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 124680679
1-(propylamino)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 130486876
2-acetyl-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 58357133
3-methyl-2-pentyl-1,5,6,7,8,8a-hexahydroindolizine
CID 129147701

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride?
The IUPAC name of N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride (CID 123663009) is N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride.
What is the SMILES notation for N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride?
The canonical SMILES for N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride is CCC(/N=C(\C)Cl)=C1CC2CCCCN2C1=O.
What is the InChIKey of N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride?
The InChIKey is ZMZDECYJHOFAPU-JMVBCVDSSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-12(15-9(2)14)11-8-10-6-4-5-7-16(10)13(11)17/h10H,3-8H2,1-2H3/b12-11?,15-9+.
What are the key properties of N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride?
N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride has a molecular weight of 254.76 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-oxo-1,5,6,7,8,8a-hexahydroindolizin-2-ylidene)propyl]ethanimidoyl chloride is sourced from PubChem (CID 123663009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).