2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one

C16H23ClN2O — CID 143013013

IUPAC2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC=C(Cl)/C=C\C(=C/C)CN1CCC2(CCNCC2)C1=O
InChIInChI=1S/C16H23ClN2O/c1-3-14(5-4-13(2)17)12-19-11-8-16(15(19)20)6-9-18-10-7-16/h3-5,18H,2,6-12H2,1H3/b5-4-,14-3+
InChIKeyDWROLHHJRKCIKE-QVQLBOQVSA-N
MW294.83 g/mol
LogP2.84
Rot. Bonds4

About 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 143013013) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID143013013
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC=C(Cl)/C=C\C(=C/C)CN1CCC2(CCNCC2)C1=O
InChIInChI=1S/C16H23ClN2O/c1-3-14(5-4-13(2)17)12-19-11-8-16(15(19)20)6-9-18-10-7-16/h3-5,18H,2,6-12H2,1H3/b5-4-,14-3+
InChIKeyDWROLHHJRKCIKE-QVQLBOQVSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one (CID 143013013) is 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one is C=C(Cl)/C=C\C(=C/C)CN1CCC2(CCNCC2)C1=O.
What is the InChIKey of 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is DWROLHHJRKCIKE-QVQLBOQVSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-3-14(5-4-13(2)17)12-19-11-8-16(15(19)20)6-9-18-10-7-16/h3-5,18H,2,6-12H2,1H3/b5-4-,14-3+.
What are the key properties of 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 294.83 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,3Z)-5-chloro-2-ethylidenehexa-3,5-dienyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 143013013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).