2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione

C23H16N2O5 — CID 1034979

IUPAC2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
SMILESCc1ccc(C(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C
InChIInChI=1S/C23H16N2O5/c1-13-6-7-16(10-14(13)2)21(26)15-4-3-5-17(11-15)24-22(27)19-9-8-18(25(29)30)12-20(19)23(24)28/h3-12H,1-2H3
InChIKeyWQRROGYIUQVVCX-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.24
Rot. Bonds4

About 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione

2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione (PubChem CID 1034979) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
PubChem CID1034979
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione
SMILESCc1ccc(C(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C
InChIInChI=1S/C23H16N2O5/c1-13-6-7-16(10-14(13)2)21(26)15-4-3-5-17(11-15)24-22(27)19-9-8-18(25(29)30)12-20(19)23(24)28/h3-12H,1-2H3
InChIKeyWQRROGYIUQVVCX-UHFFFAOYSA-N
XLogP4.24
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
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-(3,4-dimethylphenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 1103603
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
3-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1365831
N-(furan-2-ylmethyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
CID 17296222
N-(3-methyl-2-pyridinyl)-2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1083287
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216476
phenyl 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 5096249
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
(4-nitrophenyl)methyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1309943
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione (CID 1034979) is 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione is Cc1ccc(C(=O)c2cccc(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)c2)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione?
The InChIKey is WQRROGYIUQVVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-13-6-7-16(10-14(13)2)21(26)15-4-3-5-17(11-15)24-22(27)19-9-8-18(25(29)30)12-20(19)23(24)28/h3-12H,1-2H3.
What are the key properties of 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione?
2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione has a molecular weight of 400.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylbenzoyl)phenyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 1034979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).