3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide

C22H13N5O9 — CID 17258969

IUPAC3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H13N5O9/c28-20(13-6-3-7-15(11-13)25(31)32)23(12-14-5-1-2-9-17(14)26(33)34)24-21(29)16-8-4-10-18(27(35)36)19(16)22(24)30/h1-11H,12H2
InChIKeyNQPFTJPGSWRTBO-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.26
Rot. Bonds7

About 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide

3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide (PubChem CID 17258969) has the molecular formula C22H13N5O9 and a molecular weight of 491.37 g/mol. Its IUPAC name is 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
PubChem CID17258969
Molecular FormulaC22H13N5O9
Molecular Weight491.37 g/mol
Exact Mass491.07
IUPAC Name3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H13N5O9/c28-20(13-6-3-7-15(11-13)25(31)32)23(12-14-5-1-2-9-17(14)26(33)34)24-21(29)16-8-4-10-18(27(35)36)19(16)22(24)30/h1-11H,12H2
InChIKeyNQPFTJPGSWRTBO-UHFFFAOYSA-N
XLogP3.26
TPSA187.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
CID 2238324
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17261237
N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
CID 17260457
N-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-chloro-N-[(2-nitrophenyl)methyl]benzamide
CID 124579541
(3-nitrophenyl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 5033322
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
3-[(2-ethyl-N-(3-nitrobenzoyl)anilino)methyl]benzoic acid
CID 84558839
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide?
The IUPAC name of 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide (CID 17258969) is 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide.
What is the SMILES notation for 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide?
The canonical SMILES for 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccc1[N+](=O)[O-])N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide?
The InChIKey is NQPFTJPGSWRTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N5O9/c28-20(13-6-3-7-15(11-13)25(31)32)23(12-14-5-1-2-9-17(14)26(33)34)24-21(29)16-8-4-10-18(27(35)36)19(16)22(24)30/h1-11H,12H2.
What are the key properties of 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide?
3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide has a molecular weight of 491.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 17258969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).