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

C15H9N3O5 — CID 168518775

IUPAC4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
SMILESNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O5/c16-13(19)11-6-5-8(7-12(11)18(22)23)17-14(20)9-3-1-2-4-10(9)15(17)21/h1-7H,(H2,16,19)
InChIKeyOQTPRLTWPBYICI-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.49
Rot. Bonds3

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

4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide (PubChem CID 168518775) has the molecular formula C15H9N3O5 and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
PubChem CID168518775
Molecular FormulaC15H9N3O5
Molecular Weight311.25 g/mol
Exact Mass311.05
IUPAC Name4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
SMILESNC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9N3O5/c16-13(19)11-6-5-8(7-12(11)18(22)23)17-14(20)9-3-1-2-4-10(9)15(17)21/h1-7H,(H2,16,19)
InChIKeyOQTPRLTWPBYICI-UHFFFAOYSA-N
XLogP1.49
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.49
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

2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzenesulfonic acid
CID 168519854
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839
2-cyano-4-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168518996
sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
7-nitro-3-oxo-4-phenyl-1,4-benzoxazine-6-carboxamide
CID 169171342
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
[4-(1,3-dioxoisoindol-2-yl)phenyl] 3-methyl-4-nitrobenzoate
CID 19181898
4-[4-(1,3-dioxoisoindol-2-yl)-3-nitrophenyl]piperazine-1-carboxylic acid
CID 118026042

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide (CID 168518775) is 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide is NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide?
The InChIKey is OQTPRLTWPBYICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O5/c16-13(19)11-6-5-8(7-12(11)18(22)23)17-14(20)9-3-1-2-4-10(9)15(17)21/h1-7H,(H2,16,19).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide?
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide has a molecular weight of 311.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 168518775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).