(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one

C13H21NO — CID 10465625

IUPAC(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
SMILESCC1CCC/C(=C\[C@@H]2CCCN2C)C1=O
InChIInChI=1S/C13H21NO/c1-10-5-3-6-11(13(10)15)9-12-7-4-8-14(12)2/h9-10,12H,3-8H2,1-2H3/b11-9+/t10?,12-/m0/s1
InChIKeyDTYUINVVIMERIJ-FIOBXHFNSA-N
MW207.32 g/mol
LogP2.40
Rot. Bonds1

About (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one

(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one (PubChem CID 10465625) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
PubChem CID10465625
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one
SMILESCC1CCC/C(=C\[C@@H]2CCCN2C)C1=O
InChIInChI=1S/C13H21NO/c1-10-5-3-6-11(13(10)15)9-12-7-4-8-14(12)2/h9-10,12H,3-8H2,1-2H3/b11-9+/t10?,12-/m0/s1
InChIKeyDTYUINVVIMERIJ-FIOBXHFNSA-N
XLogP2.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.40
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)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one?
The IUPAC name of (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one (CID 10465625) is (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one?
The canonical SMILES for (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one is CC1CCC/C(=C\[C@@H]2CCCN2C)C1=O.
What is the InChIKey of (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one?
The InChIKey is DTYUINVVIMERIJ-FIOBXHFNSA-N. The full InChI is InChI=1S/C13H21NO/c1-10-5-3-6-11(13(10)15)9-12-7-4-8-14(12)2/h9-10,12H,3-8H2,1-2H3/b11-9+/t10?,12-/m0/s1.
What are the key properties of (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one?
(6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 10465625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).