[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel

C10H13NNiO3 — CID 156733186

IUPAC[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel
SMILESC=C/C=C(\C=[Ni])C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C10H13NO3.Ni/c1-5-6-7(2)9(12)11-8(3)10(13)14-4;/h2,5-6,8H,1H2,3-4H3,(H,11,12);/b7-6+;/t8-;/m0./s1
InChIKeyHWMYBJIPXJUJBQ-YITVVEPZSA-N
MW253.91 g/mol
LogP0.13
Rot. Bonds5

About [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel

[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel (PubChem CID 156733186) has the molecular formula C10H13NNiO3 and a molecular weight of 253.91 g/mol. Its IUPAC name is [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel.

Molecular Properties

Compound Name[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel
PubChem CID156733186
Molecular FormulaC10H13NNiO3
Molecular Weight253.91 g/mol
Exact Mass253.02
IUPAC Name[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel
SMILESC=C/C=C(\C=[Ni])C(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C10H13NO3.Ni/c1-5-6-7(2)9(12)11-8(3)10(13)14-4;/h2,5-6,8H,1H2,3-4H3,(H,11,12);/b7-6+;/t8-;/m0./s1
InChIKeyHWMYBJIPXJUJBQ-YITVVEPZSA-N
XLogP0.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.91
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel with MolForge

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Related Compounds

methyl 2-(3-methoxyprop-1-en-2-ylamino)propanoate
CID 166967471
methyl (2R)-2-acetamidopropanoate
CID 6951031
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
methyl (2S)-2-(fluoroamino)propanoate
CID 141384142
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479
methyl (2S)-2-[[(E)-2-propylpent-2-enoyl]amino]propanoate
CID 22868060
trimethyl (2S,3Z)-2-methylhexa-3,5-diene-1,1,3-tricarboxylate
CID 101333550
methyl 2-acetamido-3-oxopent-4-enoate
CID 57103359
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
CID 102077472
methyl 2-(2-chloropropanoylamino)propanoate
CID 60780321
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel?
The IUPAC name of [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel (CID 156733186) is [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel.
What is the SMILES notation for [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel?
The canonical SMILES for [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel is C=C/C=C(\C=[Ni])C(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel?
The InChIKey is HWMYBJIPXJUJBQ-YITVVEPZSA-N. The full InChI is InChI=1S/C10H13NO3.Ni/c1-5-6-7(2)9(12)11-8(3)10(13)14-4;/h2,5-6,8H,1H2,3-4H3,(H,11,12);/b7-6+;/t8-;/m0./s1.
What are the key properties of [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel?
[(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel has a molecular weight of 253.91 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]penta-2,4-dienylidene]nickel is sourced from PubChem (CID 156733186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).