2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione

C22H21ClN4O5 — CID 27808712

IUPAC2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N1CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC1)C2=O
InChIInChI=1S/C22H21ClN4O5/c1-14-2-4-16-17(12-14)22(30)26(21(16)29)7-6-20(28)25-10-8-24(9-11-25)18-5-3-15(23)13-19(18)27(31)32/h2-5,12-13H,6-11H2,1H3
InChIKeyFJYXMONGONCEQW-UHFFFAOYSA-N
MW456.89 g/mol
LogP2.89
Rot. Bonds5

About 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione

2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione (PubChem CID 27808712) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
PubChem CID27808712
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Name2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)N1CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC1)C2=O
InChIInChI=1S/C22H21ClN4O5/c1-14-2-4-16-17(12-14)22(30)26(21(16)29)7-6-20(28)25-10-8-24(9-11-25)18-5-3-15(23)13-19(18)27(31)32/h2-5,12-13H,6-11H2,1H3
InChIKeyFJYXMONGONCEQW-UHFFFAOYSA-N
XLogP2.89
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 46563677
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17091567
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 113202269
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 60557484
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enoate
CID 9080723

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione (CID 27808712) is 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CCC(=O)N1CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC1)C2=O.
What is the InChIKey of 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione?
The InChIKey is FJYXMONGONCEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-14-2-4-16-17(12-14)22(30)26(21(16)29)7-6-20(28)25-10-8-24(9-11-25)18-5-3-15(23)13-19(18)27(31)32/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione?
2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione has a molecular weight of 456.89 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 27808712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).