N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide

C16H11N3O5 — CID 23904747

IUPACN-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
SMILESCN1C(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C1=O
InChIInChI=1S/C16H11N3O5/c1-18-15(21)11-3-2-4-12(13(11)16(18)22)17-14(20)9-5-7-10(8-6-9)19(23)24/h2-8H,1H3,(H,17,20)
InChIKeyBVBSGECWQNJGSG-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.07
Rot. Bonds3

About N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide

N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide (PubChem CID 23904747) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
PubChem CID23904747
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
SMILESCN1C(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C1=O
InChIInChI=1S/C16H11N3O5/c1-18-15(21)11-3-2-4-12(13(11)16(18)22)17-14(20)9-5-7-10(8-6-9)19(23)24/h2-8H,1H3,(H,17,20)
InChIKeyBVBSGECWQNJGSG-UHFFFAOYSA-N
XLogP2.07
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.07
H-Bond Donors ≤ 51
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-(2-methyl-1,3-dioxoisoindol-4-yl)-4-phenylbenzamide
CID 23854974
4-ethylsulfonyl-N-(2-methyl-1,3-dioxoisoindol-4-yl)benzamide
CID 7579477
N-(5,8-dichloro-9,10-dioxoanthracen-1-yl)-4-nitrobenzamide
CID 3084759
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
N-(2-methyl-1,3-dioxoisoindol-4-yl)pyridine-2-carboxamide
CID 110745316
N-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-4-nitrobenzamide
CID 3993639
2-methyl-3-[(4-nitrobenzoyl)amino]benzoic acid
CID 28671223
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126001785
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
N-[3-(1,3-benzoxazol-2-yl)-2-methylphenyl]-4-nitrobenzamide
CID 3364996

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide (CID 23904747) is N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide is CN1C(=O)c2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide?
The InChIKey is BVBSGECWQNJGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c1-18-15(21)11-3-2-4-12(13(11)16(18)22)17-14(20)9-5-7-10(8-6-9)19(23)24/h2-8H,1H3,(H,17,20).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide?
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide has a molecular weight of 325.28 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 23904747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).