2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione

C22H22ClN3O4 — CID 10002656

IUPAC2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O4/c23-17-3-1-16(2-4-17)14-24-10-7-15(8-11-24)9-12-25-21(27)19-6-5-18(26(29)30)13-20(19)22(25)28/h1-6,13,15H,7-12,14H2
InChIKeyCLCFZEJHDXQFNI-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.15
Rot. Bonds6

About 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione

2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione (PubChem CID 10002656) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
PubChem CID10002656
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H22ClN3O4/c23-17-3-1-16(2-4-17)14-24-10-7-15(8-11-24)9-12-25-21(27)19-6-5-18(26(29)30)13-20(19)22(25)28/h1-6,13,15H,7-12,14H2
InChIKeyCLCFZEJHDXQFNI-UHFFFAOYSA-N
XLogP4.15
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.15
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione (CID 10002656) is 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is CLCFZEJHDXQFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c23-17-3-1-16(2-4-17)14-24-10-7-15(8-11-24)9-12-25-21(27)19-6-5-18(26(29)30)13-20(19)22(25)28/h1-6,13,15H,7-12,14H2.
What are the key properties of 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 427.89 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 10002656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).