4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione

C13H14ClN3O4 — CID 66068884

IUPAC4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H14ClN3O4/c1-2-11-13(19)15-12(18)7-16(11)6-8-5-9(17(20)21)3-4-10(8)14/h3-5,11H,2,6-7H2,1H3,(H,15,18,19)
InChIKeyKOKLECAUZLJUIW-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.49
Rot. Bonds4

About 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione

4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66068884) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66068884
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Name4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H14ClN3O4/c1-2-11-13(19)15-12(18)7-16(11)6-8-5-9(17(20)21)3-4-10(8)14/h3-5,11H,2,6-7H2,1H3,(H,15,18,19)
InChIKeyKOKLECAUZLJUIW-UHFFFAOYSA-N
XLogP1.49
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylmorpholine
CID 43613129
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
1-[(2-chloro-5-nitrophenyl)methyl]-2,4-dimethylpiperidine
CID 62329976
3-[(2-chloro-5-nitrophenyl)methyl]-5-propylimidazolidine-2,4-dione
CID 43169175
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
4-[(2-chloro-5-nitrophenyl)methyl]-1-methyl-1,4-diazepan-2-one
CID 102848288
1-[(2-chloro-5-nitrophenyl)methyl]-4,4-difluoropiperidine
CID 171365172
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
4-[(2-amino-5-nitrophenyl)methyl]piperazine-2,6-dione
CID 66085784
1-[(2-chloro-5-nitrophenyl)methyl]-3-nitropyridin-2-one
CID 62101627
1-[(2-chloro-5-nitrophenyl)methyl]-4-methylpyrazine-2,3-dione
CID 62929785
4-[[2-(ethylamino)-5-nitrophenyl]methyl]piperazine-2,6-dione
CID 66085787

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione (CID 66068884) is 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is KOKLECAUZLJUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-2-11-13(19)15-12(18)7-16(11)6-8-5-9(17(20)21)3-4-10(8)14/h3-5,11H,2,6-7H2,1H3,(H,15,18,19).
What are the key properties of 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione?
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 311.73 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).