(2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one

C18H20N2O — CID 6157225

IUPAC(2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one
SMILESCn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C18H20N2O/c1-19-10-4-8-16(19)12-14-6-3-7-15(18(14)21)13-17-9-5-11-20(17)2/h4-5,8-13H,3,6-7H2,1-2H3/b14-12+,15-13+
InChIKeyVTZLPXIVTAFLQG-QUMQEAAQSA-N
MW280.37 g/mol
LogP3.58
Rot. Bonds2

About (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one (PubChem CID 6157225) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one
PubChem CID6157225
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name(2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one
SMILESCn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C18H20N2O/c1-19-10-4-8-16(19)12-14-6-3-7-15(18(14)21)13-17-9-5-11-20(17)2/h4-5,8-13H,3,6-7H2,1-2H3/b14-12+,15-13+
InChIKeyVTZLPXIVTAFLQG-QUMQEAAQSA-N
XLogP3.58
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-2-acetyl pyrrole
CID 61988
(2Z,6E)-4-methyl-2,6-bis(pyridin-2-ylmethylidene)cyclohexan-1-one
CID 2320898
8-Methyl-2,4-bis(2-pyridinylmethylene)-8-azabicyclo[3.2.1]octan-3-one
CID 15945679
Uhlmt-72
CID 6518906
(2E,6E)-4-Tert-butyl-2,6-bis[(1-methyl-1H-pyrrol-2-YL)methylidene]cyclohexan-1-one
CID 9551497
(2R)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-pyrrolidin-1-ylethanone
CID 11219387
1-(1-Methyl-1H-pyrrol-2-yl)-2-piperidin-1-yl-ethanone
CID 11333223
(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-pyrrolidin-1-ylethanone
CID 11425653
8-methyl-2,4-bis[(1-methyl-1H-pyrrol-2-yl)methylene]-8-azabicyclo[3.2.1]octan-3-one
CID 11841689
1-Methyl-2-(2-oxo-2-phenylethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium bromide
CID 16192606
1-(1-Methyl-1h-pyrrol-2-yl)-2-phenyl-2-(1-pyrrolidinyl) ethanone
CID 44398339
(2E,5E)-2,5-Bis((1-methyl-1H-pyrrol-2-yl)methylene)cyclopentanone
CID 6386612

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one (CID 6157225) is (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one is Cn1cccc1/C=C1\CCC/C(=C\c2cccn2C)C1=O.
What is the InChIKey of (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one?
The InChIKey is VTZLPXIVTAFLQG-QUMQEAAQSA-N. The full InChI is InChI=1S/C18H20N2O/c1-19-10-4-8-16(19)12-14-6-3-7-15(18(14)21)13-17-9-5-11-20(17)2/h4-5,8-13H,3,6-7H2,1-2H3/b14-12+,15-13+.
What are the key properties of (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(1-methylpyrrol-2-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 6157225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).