3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride

C18H18ClN5O7 — CID 67061125

IUPAC3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.NC1CCC(=O)N(N2C(=O)CCC(N3Cc4c(cccc4[N+](=O)[O-])C3=O)C2=O)C1=O
InChIInChI=1S/C18H17N5O7.ClH/c19-11-4-6-14(24)21(17(11)27)22-15(25)7-5-13(18(22)28)20-8-10-9(16(20)26)2-1-3-12(10)23(29)30;/h1-3,11,13H,4-8,19H2;1H
InChIKeyXEMHBLAPRJJHNW-UHFFFAOYSA-N
MW451.82 g/mol
LogP-0.12
Rot. Bonds3

About 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride

3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 67061125) has the molecular formula C18H18ClN5O7 and a molecular weight of 451.82 g/mol. Its IUPAC name is 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride
PubChem CID67061125
Molecular FormulaC18H18ClN5O7
Molecular Weight451.82 g/mol
Exact Mass451.09
IUPAC Name3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.NC1CCC(=O)N(N2C(=O)CCC(N3Cc4c(cccc4[N+](=O)[O-])C3=O)C2=O)C1=O
InChIInChI=1S/C18H17N5O7.ClH/c19-11-4-6-14(24)21(17(11)27)22-15(25)7-5-13(18(22)28)20-8-10-9(16(20)26)2-1-3-12(10)23(29)30;/h1-3,11,13H,4-8,19H2;1H
InChIKeyXEMHBLAPRJJHNW-UHFFFAOYSA-N
XLogP-0.12
TPSA164.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
CID 154548409
4-nitro-2-[(2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 140915258
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
CID 164762943
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
CID 130441995
4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 163486436
2-(2,4-dioxocyclohexyl)-4-nitroisoindole-1,3-dione
CID 159665010
4-nitro-2-[(1R)-2-oxocycloheptyl]isoindole-1,3-dione
CID 149005711
10-nitro-1,3,4,10b-tetrahydropyrido[1,2-b]isoindole-2,6-dione
CID 67284922
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
3-(5-chloro-7-nitro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 170161171
4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159559860
2-[(3R)-2,6-dioxopiperidin-3-yl]-4-nitroisoindole-1,3-dione
CID 20581734

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride (CID 67061125) is 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride is Cl.NC1CCC(=O)N(N2C(=O)CCC(N3Cc4c(cccc4[N+](=O)[O-])C3=O)C2=O)C1=O.
What is the InChIKey of 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is XEMHBLAPRJJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O7.ClH/c19-11-4-6-14(24)21(17(11)27)22-15(25)7-5-13(18(22)28)20-8-10-9(16(20)26)2-1-3-12(10)23(29)30;/h1-3,11,13H,4-8,19H2;1H.
What are the key properties of 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride?
3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 451.82 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(7-nitro-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 67061125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).