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

C22H13BrClN3O5 — CID 17261237

IUPACN-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H13BrClN3O5/c23-14-10-8-13(9-11-14)12-25(20(28)15-4-1-2-6-17(15)24)26-21(29)16-5-3-7-18(27(31)32)19(16)22(26)30/h1-11H,12H2
InChIKeyQTIZPLNQFBBLKR-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.86
Rot. Bonds5

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

N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 17261237) has the molecular formula C22H13BrClN3O5 and a molecular weight of 514.72 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
PubChem CID17261237
Molecular FormulaC22H13BrClN3O5
Molecular Weight514.72 g/mol
Exact Mass512.97
IUPAC NameN-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H13BrClN3O5/c23-14-10-8-13(9-11-14)12-25(20(28)15-4-1-2-6-17(15)24)26-21(29)16-5-3-7-18(27(31)32)19(16)22(26)30/h1-11H,12H2
InChIKeyQTIZPLNQFBBLKR-UHFFFAOYSA-N
XLogP4.86
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromophenyl)methyl]-N-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-2-nitrobenzamide
CID 124579667
3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
CID 17258969
N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
CID 2238324
N-[(4-bromophenyl)methyl]-2-chloro-N-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 98166783
N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
CID 17260457
N-[(3aS,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 124579574
[2-(2-chlorophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 1295643
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
[2-(4-bromophenyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3551788
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3950849
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide (CID 17261237) is N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide is O=C(c1ccccc1Cl)N(Cc1ccc(Br)cc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is QTIZPLNQFBBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClN3O5/c23-14-10-8-13(9-11-14)12-25(20(28)15-4-1-2-6-17(15)24)26-21(29)16-5-3-7-18(27(31)32)19(16)22(26)30/h1-11H,12H2.
What are the key properties of N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide?
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 514.72 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 17261237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).