[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel

C11H13NNiO3 — CID 166087011

IUPAC[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel
SMILESC=C/C=C(\C=[Ni])C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H13NO3.Ni/c1-3-5-8(2)10(13)12-7-4-6-9(12)11(14)15;/h2-3,5,9H,1,4,6-7H2,(H,14,15);/b8-5+;/t9-;/m0./s1
InChIKeyFMDWAPWTZHWMGC-YIQAYKGESA-N
MW265.92 g/mol
LogP0.52
Rot. Bonds4

About [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel

[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel (PubChem CID 166087011) has the molecular formula C11H13NNiO3 and a molecular weight of 265.92 g/mol. Its IUPAC name is [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel.

Molecular Properties

Compound Name[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel
PubChem CID166087011
Molecular FormulaC11H13NNiO3
Molecular Weight265.92 g/mol
Exact Mass265.02
IUPAC Name[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel
SMILESC=C/C=C(\C=[Ni])C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H13NO3.Ni/c1-3-5-8(2)10(13)12-7-4-6-9(12)11(14)15;/h2-3,5,9H,1,4,6-7H2,(H,14,15);/b8-5+;/t9-;/m0./s1
InChIKeyFMDWAPWTZHWMGC-YIQAYKGESA-N
XLogP0.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.92
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
(2R)-1-pent-4-enoylpyrrolidine-2-carboxylic acid
CID 58070890
1-(prop-2-enylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61193747
1-[(E)-2-methylpent-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24696348
(2S)-1-(2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylic acid
CID 119364894
1-(2-cyclopentyl-2-oxoacetyl)azepane-2-carboxylic acid
CID 58958728
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-[(2E,4Z)-2-methylhepta-2,4,6-trienoxy]carbonylpyrrolidine-2-carboxylic acid
CID 143838692
1-(aminocarbamothioyl)pyrrolidine-2-carboxylic acid
CID 142087630
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
1-[2-(1-methylcyclohexyl)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 22064796

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel?
The IUPAC name of [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel (CID 166087011) is [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel.
What is the SMILES notation for [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel?
The canonical SMILES for [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel is C=C/C=C(\C=[Ni])C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel?
The InChIKey is FMDWAPWTZHWMGC-YIQAYKGESA-N. The full InChI is InChI=1S/C11H13NO3.Ni/c1-3-5-8(2)10(13)12-7-4-6-9(12)11(14)15;/h2-3,5,9H,1,4,6-7H2,(H,14,15);/b8-5+;/t9-;/m0./s1.
What are the key properties of [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel?
[(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel has a molecular weight of 265.92 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2S)-2-carboxypyrrolidine-1-carbonyl]penta-2,4-dienylidene]nickel is sourced from PubChem (CID 166087011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).