1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione

C12H13ClN2O4 — CID 166142653

IUPAC1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C12H13ClN2O4/c1-14-4-5-15(12(19)11(14)18)6-7-2-3-8(16)10(17)9(7)13/h2-3,16-17H,4-6H2,1H3
InChIKeyDPUGCJQYIVMFAK-UHFFFAOYSA-N
MW284.70 g/mol
LogP0.55
Rot. Bonds2

About 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione

1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 166142653) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID166142653
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2ccc(O)c(O)c2Cl)C(=O)C1=O
InChIInChI=1S/C12H13ClN2O4/c1-14-4-5-15(12(19)11(14)18)6-7-2-3-8(16)10(17)9(7)13/h2-3,16-17H,4-6H2,1H3
InChIKeyDPUGCJQYIVMFAK-UHFFFAOYSA-N
XLogP0.55
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione (CID 166142653) is 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2ccc(O)c(O)c2Cl)C(=O)C1=O.
What is the InChIKey of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is DPUGCJQYIVMFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c1-14-4-5-15(12(19)11(14)18)6-7-2-3-8(16)10(17)9(7)13/h2-3,16-17H,4-6H2,1H3.
What are the key properties of 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione?
1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 284.70 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3,4-dihydroxyphenyl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 166142653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).