5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione

C34H24N6O10 — CID 100997683

IUPAC5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCN(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C34H24N6O10/c41-31-27-13-11-25(39(47)48)19-29(27)33(43)36(31)17-15-35(16-18-37-32(42)28-14-12-26(40(49)50)20-30(28)34(37)44)23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)38(45)46/h1-14,19-20H,15-18H2/b2-1+
InChIKeyDRLMHDWSEAYAOG-OWOJBTEDSA-N
MW676.60 g/mol
LogP4.98
Rot. Bonds12

About 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione

5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione (PubChem CID 100997683) has the molecular formula C34H24N6O10 and a molecular weight of 676.60 g/mol. Its IUPAC name is 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione
PubChem CID100997683
Molecular FormulaC34H24N6O10
Molecular Weight676.60 g/mol
Exact Mass676.16
IUPAC Name5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCN(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C34H24N6O10/c41-31-27-13-11-25(39(47)48)19-29(27)33(43)36(31)17-15-35(16-18-37-32(42)28-14-12-26(40(49)50)20-30(28)34(37)44)23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)38(45)46/h1-14,19-20H,15-18H2/b2-1+
InChIKeyDRLMHDWSEAYAOG-OWOJBTEDSA-N
XLogP4.98
TPSA207.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(5-nitro-1,3-dioxoisoindol-2-yl)propanal
CID 63040575
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(3-hydroxybutyl)-5-nitroisoindole-1,3-dione
CID 19593559
5-[2-[N-[2-(1,3-dioxoisoindol-5-yl)oxyethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethoxy]isoindole-1,3-dione
CID 100995712
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-chlorobut-2-enyl)-5-nitroisoindole-1,3-dione
CID 77051096
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione (CID 100997683) is 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCN(CCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione?
The InChIKey is DRLMHDWSEAYAOG-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H24N6O10/c41-31-27-13-11-25(39(47)48)19-29(27)33(43)36(31)17-15-35(16-18-37-32(42)28-14-12-26(40(49)50)20-30(28)34(37)44)23-7-3-21(4-8-23)1-2-22-5-9-24(10-6-22)38(45)46/h1-14,19-20H,15-18H2/b2-1+.
What are the key properties of 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione?
5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione has a molecular weight of 676.60 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-[N-[2-(5-nitro-1,3-dioxoisoindol-2-yl)ethyl]-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 100997683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).