N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide

C22H15N3O6 — CID 56508343

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15N3O6/c1-31-19-10-9-13(11-18(19)25(29)30)20(26)23-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)22(24)28/h2-12H,1H3,(H,23,26)
InChIKeyZBZHSBXOFMXIFY-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.66
Rot. Bonds5

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 56508343) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID56508343
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H15N3O6/c1-31-19-10-9-13(11-18(19)25(29)30)20(26)23-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)22(24)28/h2-12H,1H3,(H,23,26)
InChIKeyZBZHSBXOFMXIFY-UHFFFAOYSA-N
XLogP3.66
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methoxy-3-nitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 1095350
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[3-(diethylcarbamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 26712704
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
N-[3-(1,3-dithiolan-2-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 27889296
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056
N-(2-acetylphenyl)-4-methoxy-3-nitrobenzamide
CID 7948545
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide (CID 56508343) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is ZBZHSBXOFMXIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-31-19-10-9-13(11-18(19)25(29)30)20(26)23-14-5-4-6-15(12-14)24-21(27)16-7-2-3-8-17(16)22(24)28/h2-12H,1H3,(H,23,26).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 417.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 56508343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).