(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one

C15H21NO — CID 90725959

IUPAC(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one
SMILESCC1CN=C(CC/C=C2\CCC=CC2=O)C1C
InChIInChI=1S/C15H21NO/c1-11-10-16-14(12(11)2)8-5-7-13-6-3-4-9-15(13)17/h4,7,9,11-12H,3,5-6,8,10H2,1-2H3/b13-7+
InChIKeyIEGNPQMZNQZFAX-NTUHNPAUSA-N
MW231.34 g/mol
LogP3.34
Rot. Bonds3

About (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one

(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one (PubChem CID 90725959) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one
PubChem CID90725959
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one
SMILESCC1CN=C(CC/C=C2\CCC=CC2=O)C1C
InChIInChI=1S/C15H21NO/c1-11-10-16-14(12(11)2)8-5-7-13-6-3-4-9-15(13)17/h4,7,9,11-12H,3,5-6,8,10H2,1-2H3/b13-7+
InChIKeyIEGNPQMZNQZFAX-NTUHNPAUSA-N
XLogP3.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one?
The IUPAC name of (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one (CID 90725959) is (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one.
What is the SMILES notation for (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one?
The canonical SMILES for (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one is CC1CN=C(CC/C=C2\CCC=CC2=O)C1C.
What is the InChIKey of (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one?
The InChIKey is IEGNPQMZNQZFAX-NTUHNPAUSA-N. The full InChI is InChI=1S/C15H21NO/c1-11-10-16-14(12(11)2)8-5-7-13-6-3-4-9-15(13)17/h4,7,9,11-12H,3,5-6,8,10H2,1-2H3/b13-7+.
What are the key properties of (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one?
(6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[3-(3,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)propylidene]cyclohex-2-en-1-one is sourced from PubChem (CID 90725959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).