2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

C17H17ClN4O6 — CID 108569648

IUPAC2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCC(Cl)C(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C17H17ClN4O6/c1-10(18)15(24)20-6-4-19(5-7-20)14(23)9-21-16(25)12-3-2-11(22(27)28)8-13(12)17(21)26/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXSCBQQWBFFCIQS-UHFFFAOYSA-N
MW408.80 g/mol
LogP0.49
Rot. Bonds4

About 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione

2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (PubChem CID 108569648) has the molecular formula C17H17ClN4O6 and a molecular weight of 408.80 g/mol. Its IUPAC name is 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
PubChem CID108569648
Molecular FormulaC17H17ClN4O6
Molecular Weight408.80 g/mol
Exact Mass408.08
IUPAC Name2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
SMILESCC(Cl)C(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C17H17ClN4O6/c1-10(18)15(24)20-6-4-19(5-7-20)14(23)9-21-16(25)12-3-2-11(22(27)28)8-13(12)17(21)26/h2-3,8,10H,4-7,9H2,1H3
InChIKeyXSCBQQWBFFCIQS-UHFFFAOYSA-N
XLogP0.49
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108742590
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione (CID 108569648) is 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is CC(Cl)C(=O)N1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is XSCBQQWBFFCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O6/c1-10(18)15(24)20-6-4-19(5-7-20)14(23)9-21-16(25)12-3-2-11(22(27)28)8-13(12)17(21)26/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione?
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 408.80 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 108569648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).