N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide

C23H17N3O5 — CID 1103603

IUPACN-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C
InChIInChI=1S/C23H17N3O5/c1-13-6-7-16(10-14(13)2)24-21(27)15-4-3-5-17(11-15)25-22(28)19-9-8-18(26(30)31)12-20(19)23(25)29/h3-12H,1-2H3,(H,24,27)
InChIKeyKSAQQGGUVPUTNT-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.26
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide

N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 1103603) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
PubChem CID1103603
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC NameN-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C
InChIInChI=1S/C23H17N3O5/c1-13-6-7-16(10-14(13)2)24-21(27)15-4-3-5-17(11-15)25-22(28)19-9-8-18(26(30)31)12-20(19)23(25)29/h3-12H,1-2H3,(H,24,27)
InChIKeyKSAQQGGUVPUTNT-UHFFFAOYSA-N
XLogP4.26
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.26
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'}

Analyze N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
CID 1034979
2-[3-[[3-(5-nitro-1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetic acid
CID 17341861
4-[[2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 1103362
N-(4-fluorophenyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1014239
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1083287
2-(4-fluorophenyl)-N-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9410846
N-(3-nitrophenyl)-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3100594
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17296222
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide (CID 1103603) is N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide is Cc1ccc(NC(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is KSAQQGGUVPUTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-13-6-7-16(10-14(13)2)24-21(27)15-4-3-5-17(11-15)25-22(28)19-9-8-18(26(30)31)12-20(19)23(25)29/h3-12H,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide?
N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 415.41 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 1103603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).