4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate

C12H20N2O-2 — CID 58783205

IUPAC4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate
SMILESCC([O-])=C(/N=C/C1CCCN1C)[C-](C)C
InChIInChI=1S/C12H21N2O/c1-9(2)12(10(3)15)13-8-11-6-5-7-14(11)4/h8,11,15H,5-7H2,1-4H3/q-1/p-1/b12-10?,13-8+
InChIKeyPPJURWBFEOHWSK-KASSXWFGSA-M
MW208.30 g/mol
LogP1.36
Rot. Bonds3

About 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate

4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate (PubChem CID 58783205) has the molecular formula C12H20N2O-2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate.

Molecular Properties

Compound Name4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate
PubChem CID58783205
Molecular FormulaC12H20N2O-2
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate
SMILESCC([O-])=C(/N=C/C1CCCN1C)[C-](C)C
InChIInChI=1S/C12H21N2O/c1-9(2)12(10(3)15)13-8-11-6-5-7-14(11)4/h8,11,15H,5-7H2,1-4H3/q-1/p-1/b12-10?,13-8+
InChIKeyPPJURWBFEOHWSK-KASSXWFGSA-M
XLogP1.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(1-methylpyrrolidin-2-yl)methylidene]hydroxylamine
CID 91392408
1-[(2S)-1-methylpyrrolidin-2-yl]-N-propan-2-yloxymethanimine
CID 90981030
(2S)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 155396519
1,2-dimethylpyrrolidine;methanol
CID 158560912
(2S)-2-ethenyl-1-methylpyrrolidine;propane
CID 172577719
(E)-2-[(2R)-1-methylpiperidin-2-yl]ethenol
CID 163529259
(Z)-2-fluoro-3-(1-methylpyrrolidin-2-yl)prop-2-enoic acid
CID 170967279
(2R)-2-[(E)-2-methoxyethenyl]-1-methylpyrrolidine
CID 126669652
1,2-dimethylpyrrolidine;2-methylbut-2-ene
CID 174662034
(Z)-3-(1-methylpyrrolidin-2-yl)prop-2-en-1-amine
CID 117265759
(Z)-4-(1-methylpyrrolidin-2-yl)but-3-enoic acid
CID 117267590
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate?
The IUPAC name of 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate (CID 58783205) is 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate.
What is the SMILES notation for 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate?
The canonical SMILES for 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate is CC([O-])=C(/N=C/C1CCCN1C)[C-](C)C.
What is the InChIKey of 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate?
The InChIKey is PPJURWBFEOHWSK-KASSXWFGSA-M. The full InChI is InChI=1S/C12H21N2O/c1-9(2)12(10(3)15)13-8-11-6-5-7-14(11)4/h8,11,15H,5-7H2,1-4H3/q-1/p-1/b12-10?,13-8+.
What are the key properties of 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate?
4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate has a molecular weight of 208.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylpyrrolidin-2-yl)methylideneamino]pent-2-en-2-olate is sourced from PubChem (CID 58783205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).