3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

C16H20ClNO — CID 139825700

IUPAC3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=CC1C=CC=CC1=CCCCl)N1CCCC1
InChIInChI=1S/C16H20ClNO/c17-11-5-8-14-6-1-2-7-15(14)9-10-16(19)18-12-3-4-13-18/h1-2,6-10,15H,3-5,11-13H2
InChIKeyPYAVDVHKDKFVMC-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.46
Rot. Bonds4

About 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one

3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 139825700) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID139825700
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC Name3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(C=CC1C=CC=CC1=CCCCl)N1CCCC1
InChIInChI=1S/C16H20ClNO/c17-11-5-8-14-6-1-2-7-15(14)9-10-16(19)18-12-3-4-13-18/h1-2,6-10,15H,3-5,11-13H2
InChIKeyPYAVDVHKDKFVMC-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one (CID 139825700) is 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is O=C(C=CC1C=CC=CC1=CCCCl)N1CCCC1.
What is the InChIKey of 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is PYAVDVHKDKFVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c17-11-5-8-14-6-1-2-7-15(14)9-10-16(19)18-12-3-4-13-18/h1-2,6-10,15H,3-5,11-13H2.
What are the key properties of 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one?
3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 277.80 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-chloropropylidene)cyclohexa-2,4-dien-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 139825700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).