1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide

C24H23N3O4 — CID 3379154

IUPAC1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C)c3C)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C24H23N3O4/c1-14-7-5-9-21(16(14)3)25-23(28)18-11-19(13-20(12-18)27(30)31)24(29)26-22-10-6-8-15(2)17(22)4/h5-13H,1-4H3,(H,25,28)(H,26,29)
InChIKeyYRPBNNYGJOLGTR-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.33
Rot. Bonds5

About 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide

1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 3379154) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
PubChem CID3379154
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
SMILESCc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C)c3C)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C24H23N3O4/c1-14-7-5-9-21(16(14)3)25-23(28)18-11-19(13-20(12-18)27(30)31)24(29)26-22-10-6-8-15(2)17(22)4/h5-13H,1-4H3,(H,25,28)(H,26,29)
InChIKeyYRPBNNYGJOLGTR-UHFFFAOYSA-N
XLogP5.33
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
CID 107640528
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
3-N-(2,3-dimethylphenyl)-1-N-(2-methylphenyl)benzene-1,3-dicarboxamide
CID 109056848
5-[(2,3-dimethylphenyl)carbamoyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
CID 163136411
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
N-(4-hydroxy-2,5-dimethylphenyl)-3,5-dinitrobenzamide
CID 5120754
3-[(2,3-dimethylphenyl)sulfamoyl]-4-methyl-N-(2-methyl-3-nitrophenyl)benzamide
CID 1250809
N-(2,3-dimethylphenyl)-5-hydroxy-2-nitrobenzamide
CID 102740891
3-bromo-N-(2,3-dimethylphenyl)-5-methylbenzamide
CID 104851827

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide (CID 3379154) is 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide is Cc1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C)c3C)cc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is YRPBNNYGJOLGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-14-7-5-9-21(16(14)3)25-23(28)18-11-19(13-20(12-18)27(30)31)24(29)26-22-10-6-8-15(2)17(22)4/h5-13H,1-4H3,(H,25,28)(H,26,29).
What are the key properties of 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide?
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 417.47 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 3379154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).