4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid

C19H16N4O6 — CID 118026042

IUPAC4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16N4O6/c24-17-13-3-1-2-4-14(13)18(25)22(17)15-6-5-12(11-16(15)23(28)29)20-7-9-21(10-8-20)19(26)27/h1-6,11H,7-10H2,(H,26,27)
InChIKeyWMHXJOPSIILJJX-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.20
Rot. Bonds3

About 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid

4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid (PubChem CID 118026042) has the molecular formula C19H16N4O6 and a molecular weight of 396.36 g/mol. Its IUPAC name is 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
PubChem CID118026042
Molecular FormulaC19H16N4O6
Molecular Weight396.36 g/mol
Exact Mass396.11
IUPAC Name4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16N4O6/c24-17-13-3-1-2-4-14(13)18(25)22(17)15-6-5-12(11-16(15)23(28)29)20-7-9-21(10-8-20)19(26)27/h1-6,11H,7-10H2,(H,26,27)
InChIKeyWMHXJOPSIILJJX-UHFFFAOYSA-N
XLogP2.20
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(2-nitro-4-phenylphenyl)isoindole-1,3-dione
CID 3412114
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
CID 23827000
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
2-[2-(4-phenylpiperazine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517823
2-(4-methoxy-2-nitrophenyl)isoindole-1,3-dione
CID 619974
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
CID 15993434
(2-nitro-4-phenylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 151936086

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid (CID 118026042) is 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid?
The InChIKey is WMHXJOPSIILJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6/c24-17-13-3-1-2-4-14(13)18(25)22(17)15-6-5-12(11-16(15)23(28)29)20-7-9-21(10-8-20)19(26)27/h1-6,11H,7-10H2,(H,26,27).
What are the key properties of 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid?
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid has a molecular weight of 396.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118026042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).