4-methylpiperazine-1-carbonyl chloride

C6H11ClN2O — CID 3016935

IUPAC4-methylpiperazine-1-carbonyl chloride
SMILESCN1CCN(C(=O)Cl)CC1
InChIInChI=1S/C6H11ClN2O/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3
InChIKeyFBAIGEMWTOSCRU-UHFFFAOYSA-N
MW162.62 g/mol
LogP0.59
Rot. Bonds

About 4-methylpiperazine-1-carbonyl chloride

4-methylpiperazine-1-carbonyl chloride (PubChem CID 3016935) has the molecular formula C6H11ClN2O and a molecular weight of 162.62 g/mol. Its IUPAC name is 4-methylpiperazine-1-carbonyl chloride.

Molecular Properties

Compound Name4-methylpiperazine-1-carbonyl chloride
PubChem CID3016935
Molecular FormulaC6H11ClN2O
Molecular Weight162.62 g/mol
Exact Mass162.06
IUPAC Name4-methylpiperazine-1-carbonyl chloride
SMILESCN1CCN(C(=O)Cl)CC1
InChIInChI=1S/C6H11ClN2O/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3
InChIKeyFBAIGEMWTOSCRU-UHFFFAOYSA-N
XLogP0.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpiperazine-1-carbonyl chloride?
The IUPAC name of 4-methylpiperazine-1-carbonyl chloride (CID 3016935) is 4-methylpiperazine-1-carbonyl chloride.
What is the SMILES notation for 4-methylpiperazine-1-carbonyl chloride?
The canonical SMILES for 4-methylpiperazine-1-carbonyl chloride is CN1CCN(C(=O)Cl)CC1.
What is the InChIKey of 4-methylpiperazine-1-carbonyl chloride?
The InChIKey is FBAIGEMWTOSCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2O/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3.
What are the key properties of 4-methylpiperazine-1-carbonyl chloride?
4-methylpiperazine-1-carbonyl chloride has a molecular weight of 162.62 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperazine-1-carbonyl chloride is sourced from PubChem (CID 3016935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).