N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide

C22H10Br4ClN3O5 — CID 17260457

IUPACN-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C22H10Br4ClN3O5/c23-16-14-15(17(24)19(26)18(16)25)22(33)29(21(14)32)28(9-10-4-6-12(27)7-5-10)20(31)11-2-1-3-13(8-11)30(34)35/h1-8H,9H2
InChIKeyXPWIZPICQZDKHU-UHFFFAOYSA-N
MW751.41 g/mol
LogP7.15
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide

N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 17260457) has the molecular formula C22H10Br4ClN3O5 and a molecular weight of 751.41 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
PubChem CID17260457
Molecular FormulaC22H10Br4ClN3O5
Molecular Weight751.41 g/mol
Exact Mass746.70
IUPAC NameN-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
InChIInChI=1S/C22H10Br4ClN3O5/c23-16-14-15(17(24)19(26)18(16)25)22(33)29(21(14)32)28(9-10-4-6-12(27)7-5-10)20(31)11-2-1-3-13(8-11)30(34)35/h1-8H,9H2
InChIKeyXPWIZPICQZDKHU-UHFFFAOYSA-N
XLogP7.15
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.41
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-(1,3-dioxoisoindol-2-yl)-3-nitrobenzamide
CID 2238324
3-nitro-N-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[(2-nitrophenyl)methyl]benzamide
CID 17258969
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 19120281
N-[(4-bromophenyl)methyl]-2-chloro-N-(4-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17261237
N-[2-(4-bromophenyl)-2-oxoethyl]-N-(2,5-dioxopyrrolidin-1-yl)-3-nitrobenzamide
CID 17259231
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide
CID 100808169
3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4779847
N-benzyl-3-nitro-N-pyridin-2-ylbenzamide
CID 799327
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
CID 23860768
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3-nitrobenzamide
CID 53488341
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide (CID 17260457) is N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccc(Cl)cc1)N1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is XPWIZPICQZDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Br4ClN3O5/c23-16-14-15(17(24)19(26)18(16)25)22(33)29(21(14)32)28(9-10-4-6-12(27)7-5-10)20(31)11-2-1-3-13(8-11)30(34)35/h1-8H,9H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide?
N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 751.41 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-nitro-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 17260457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).