1-[4-(isocyanomethyl)piperazin-1-yl]ethanone

C8H13N3O — CID 90784520

IUPAC1-[4-(isocyanomethyl)piperazin-1-yl]ethanone
SMILES[C-]#[N+]CN1CCN(C(C)=O)CC1
InChIInChI=1S/C8H13N3O/c1-8(12)11-5-3-10(4-6-11)7-9-2/h3-7H2,1H3
InChIKeyMBCQPQNALQGBBS-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.03
Rot. Bonds1

About 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone

1-[4-(isocyanomethyl)piperazin-1-yl]ethanone (PubChem CID 90784520) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(isocyanomethyl)piperazin-1-yl]ethanone
PubChem CID90784520
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-[4-(isocyanomethyl)piperazin-1-yl]ethanone
SMILES[C-]#[N+]CN1CCN(C(C)=O)CC1
InChIInChI=1S/C8H13N3O/c1-8(12)11-5-3-10(4-6-11)7-9-2/h3-7H2,1H3
InChIKeyMBCQPQNALQGBBS-UHFFFAOYSA-N
XLogP0.03
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
1-[4-[2-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]ethyl]piperazin-1-yl]ethanone
CID 178104627
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
1-[4-(2-aminopropyl)piperazin-1-yl]ethanone
CID 16787068
ethane;1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 143483059
1-(4-methylpiperazin-1-yl)ethanone
CID 550758
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
1-[4-(3-bromo-2,2-dimethylpropyl)piperazin-1-yl]ethanone
CID 65000467
4-(4-acetylpiperazin-1-yl)butanoyl chloride
CID 39255372

Frequently Asked Questions

What is the IUPAC name of 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone (CID 90784520) is 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone is [C-]#[N+]CN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone?
The InChIKey is MBCQPQNALQGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-8(12)11-5-3-10(4-6-11)7-9-2/h3-7H2,1H3.
What are the key properties of 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone?
1-[4-(isocyanomethyl)piperazin-1-yl]ethanone has a molecular weight of 167.21 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(isocyanomethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90784520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).