[4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone

C12H13ClN2O — CID 87920368

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone
SMILESO=C=C1CN(Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)7-15-6-5-14-12(8-15)9-16/h1-4,14H,5-8H2
InChIKeyFPEMWYTUGDJXMP-UHFFFAOYSA-N
MW236.70 g/mol
LogP1.46
Rot. Bonds2

About [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone

[4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone (PubChem CID 87920368) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone
PubChem CID87920368
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone
SMILESO=C=C1CN(Cc2ccc(Cl)cc2)CCN1
InChIInChI=1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)7-15-6-5-14-12(8-15)9-16/h1-4,14H,5-8H2
InChIKeyFPEMWYTUGDJXMP-UHFFFAOYSA-N
XLogP1.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone (CID 87920368) is [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone is O=C=C1CN(Cc2ccc(Cl)cc2)CCN1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone?
The InChIKey is FPEMWYTUGDJXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)7-15-6-5-14-12(8-15)9-16/h1-4,14H,5-8H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone has a molecular weight of 236.70 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-2-ylidene]methanone is sourced from PubChem (CID 87920368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).