2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine

C10H14ClN — CID 172597875

IUPAC2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(Cl)=C(\C=C)C1CCCN1
InChIInChI=1S/C10H14ClN/c1-3-8(9(11)4-2)10-6-5-7-12-10/h3-4,10,12H,1-2,5-7H2/b9-8-
InChIKeyQDTNLMJNRZTMEE-HJWRWDBZSA-N
MW183.68 g/mol
LogP2.60
Rot. Bonds3

About 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine

2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine (PubChem CID 172597875) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine
PubChem CID172597875
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(Cl)=C(\C=C)C1CCCN1
InChIInChI=1S/C10H14ClN/c1-3-8(9(11)4-2)10-6-5-7-12-10/h3-4,10,12H,1-2,5-7H2/b9-8-
InChIKeyQDTNLMJNRZTMEE-HJWRWDBZSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyrrolidine
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2-buta-1,3-dien-2-ylazetidine
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[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
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ethane;(2S)-2-prop-1-en-2-ylpyrrolidine
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2-amino-2-[(2S)-pyrrolidin-2-yl]ethenol
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hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine?
The IUPAC name of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine (CID 172597875) is 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine.
What is the SMILES notation for 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine?
The canonical SMILES for 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine is C=C/C(Cl)=C(\C=C)C1CCCN1.
What is the InChIKey of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine?
The InChIKey is QDTNLMJNRZTMEE-HJWRWDBZSA-N. The full InChI is InChI=1S/C10H14ClN/c1-3-8(9(11)4-2)10-6-5-7-12-10/h3-4,10,12H,1-2,5-7H2/b9-8-.
What are the key properties of 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine?
2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine has a molecular weight of 183.68 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-chlorohexa-1,3,5-trien-3-yl]pyrrolidine is sourced from PubChem (CID 172597875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).