1-(butylamino)pent-3-en-2-one;nickel

C9H17NNiO — CID 161234622

IUPAC1-(butylamino)pent-3-en-2-one;nickel
SMILESCC=CC(=O)CNCCCC.[Ni]
InChIInChI=1S/C9H17NO.Ni/c1-3-5-7-10-8-9(11)6-4-2;/h4,6,10H,3,5,7-8H2,1-2H3;
InChIKeyUZFAGNXGOZUBLK-UHFFFAOYSA-N
MW213.93 g/mol
LogP1.52
Rot. Bonds6

About 1-(butylamino)pent-3-en-2-one;nickel

1-(butylamino)pent-3-en-2-one;nickel (PubChem CID 161234622) has the molecular formula C9H17NNiO and a molecular weight of 213.93 g/mol. Its IUPAC name is 1-(butylamino)pent-3-en-2-one;nickel.

Molecular Properties

Compound Name1-(butylamino)pent-3-en-2-one;nickel
PubChem CID161234622
Molecular FormulaC9H17NNiO
Molecular Weight213.93 g/mol
Exact Mass213.07
IUPAC Name1-(butylamino)pent-3-en-2-one;nickel
SMILESCC=CC(=O)CNCCCC.[Ni]
InChIInChI=1S/C9H17NO.Ni/c1-3-5-7-10-8-9(11)6-4-2;/h4,6,10H,3,5,7-8H2,1-2H3;
InChIKeyUZFAGNXGOZUBLK-UHFFFAOYSA-N
XLogP1.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.93
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(propylamino)pent-3-en-2-one
CID 130176431
N-butyl-2-methylbut-2-en-1-amine
CID 76568540
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
2-(butylamino)acetyl chloride;hydrochloride
CID 87301147
1-(methylamino)pent-3-en-2-one;xenon;hydrofluoride
CID 172819969
nonadeca-2,12-dien-4-one
CID 151605854
acetamide;N-butylbutan-1-amine
CID 172792447
butan-2-one;N-butylbutan-1-amine
CID 161180085
but-2-enoic acid;tetracosane
CID 159276528
propyl 2-(butylamino)acetate
CID 118604269

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)pent-3-en-2-one;nickel?
The IUPAC name of 1-(butylamino)pent-3-en-2-one;nickel (CID 161234622) is 1-(butylamino)pent-3-en-2-one;nickel.
What is the SMILES notation for 1-(butylamino)pent-3-en-2-one;nickel?
The canonical SMILES for 1-(butylamino)pent-3-en-2-one;nickel is CC=CC(=O)CNCCCC.[Ni].
What is the InChIKey of 1-(butylamino)pent-3-en-2-one;nickel?
The InChIKey is UZFAGNXGOZUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO.Ni/c1-3-5-7-10-8-9(11)6-4-2;/h4,6,10H,3,5,7-8H2,1-2H3;.
What are the key properties of 1-(butylamino)pent-3-en-2-one;nickel?
1-(butylamino)pent-3-en-2-one;nickel has a molecular weight of 213.93 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)pent-3-en-2-one;nickel is sourced from PubChem (CID 161234622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).