1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone

C13H14ClN3O2 — CID 169353710

IUPAC1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(Cl)cccc2N=C=O)CC1
InChIInChI=1S/C13H14ClN3O2/c1-10(19)16-5-7-17(8-6-16)13-11(14)3-2-4-12(13)15-9-18/h2-4H,5-8H2,1H3
InChIKeyIOMBQNDZAYNJDE-UHFFFAOYSA-N
MW279.73 g/mol
LogP1.98
Rot. Bonds2

About 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone

1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone (PubChem CID 169353710) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone
PubChem CID169353710
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(Cl)cccc2N=C=O)CC1
InChIInChI=1S/C13H14ClN3O2/c1-10(19)16-5-7-17(8-6-16)13-11(14)3-2-4-12(13)15-9-18/h2-4H,5-8H2,1H3
InChIKeyIOMBQNDZAYNJDE-UHFFFAOYSA-N
XLogP1.98
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone (CID 169353710) is 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c(Cl)cccc2N=C=O)CC1.
What is the InChIKey of 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone?
The InChIKey is IOMBQNDZAYNJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-10(19)16-5-7-17(8-6-16)13-11(14)3-2-4-12(13)15-9-18/h2-4H,5-8H2,1H3.
What are the key properties of 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone?
1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone has a molecular weight of 279.73 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-isocyanatophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 169353710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).