N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide

C21H15N5O9 — CID 11908520

IUPACN-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
SMILESO=C(N/N=C1\C[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@H]1O2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O9/c27-18(10-5-11(25(30)31)7-12(6-10)26(32)33)23-22-15-8-16(17-9-34-21(15)35-17)24-19(28)13-3-1-2-4-14(13)20(24)29/h1-7,16-17,21H,8-9H2,(H,23,27)/b22-15+/t16-,17-,21-/m0/s1
InChIKeyFJURCDYCERCTFV-NBUPVUQVSA-N
MW481.38 g/mol
LogP1.40
Rot. Bonds5

About N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide

N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide (PubChem CID 11908520) has the molecular formula C21H15N5O9 and a molecular weight of 481.38 g/mol. Its IUPAC name is N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
PubChem CID11908520
Molecular FormulaC21H15N5O9
Molecular Weight481.38 g/mol
Exact Mass481.09
IUPAC NameN-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
SMILESO=C(N/N=C1\C[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@H]1O2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C21H15N5O9/c27-18(10-5-11(25(30)31)7-12(6-10)26(32)33)23-22-15-8-16(17-9-34-21(15)35-17)24-19(28)13-3-1-2-4-14(13)20(24)29/h1-7,16-17,21H,8-9H2,(H,23,27)/b22-15+/t16-,17-,21-/m0/s1
InChIKeyFJURCDYCERCTFV-NBUPVUQVSA-N
XLogP1.40
TPSA183.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'}

Analyze N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide with MolForge

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Related Compounds

N-[(Z)-[(1S,2S,5R)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide
CID 16761121
N-[(E)-[(1R,2S,5S)-2-(3-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
CID 18555595
N-[[(1S,2S,3S,4S,6S)-3-benzoyl-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]-3,5-dinitrobenzamide
CID 129437922
2-nitro-N-[(E)-[(1R,2S,5R)-2-(4-nitropyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
CID 98189998
2-nitro-N-[(E)-[(1S,2S,5R)-2-(3-nitro-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]benzamide
CID 41065212
3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
CID 124767452
2-[(2S)-5-nitro-2,3-dihydro-1H-inden-2-yl]isoindole-1,3-dione
CID 95608266
2-[3-nitro-5-(piperidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517417
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
5-nitro-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 632339
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-nitrobenzamide
CID 9014969
N-[[(2S,6R)-2,6-dimethylcyclohexylidene]amino]-3-nitrobenzamide
CID 9015889

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide?
The IUPAC name of N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide (CID 11908520) is N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide is O=C(N/N=C1\C[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]2CO[C@H]1O2)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide?
The InChIKey is FJURCDYCERCTFV-NBUPVUQVSA-N. The full InChI is InChI=1S/C21H15N5O9/c27-18(10-5-11(25(30)31)7-12(6-10)26(32)33)23-22-15-8-16(17-9-34-21(15)35-17)24-19(28)13-3-1-2-4-14(13)20(24)29/h1-7,16-17,21H,8-9H2,(H,23,27)/b22-15+/t16-,17-,21-/m0/s1.
What are the key properties of N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide?
N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide has a molecular weight of 481.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,2S,5S)-2-(1,3-dioxoisoindol-2-yl)-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]-3,5-dinitrobenzamide is sourced from PubChem (CID 11908520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).