2-benzhydryl-5-nitroisoindole-1,3-dione

C21H14N2O4 — CID 67652048

IUPAC2-benzhydryl-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14N2O4/c24-20-17-12-11-16(23(26)27)13-18(17)21(25)22(20)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H
InChIKeyTYTIRLUQACOTGS-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.98
Rot. Bonds4

About 2-benzhydryl-5-nitroisoindole-1,3-dione

2-benzhydryl-5-nitroisoindole-1,3-dione (PubChem CID 67652048) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-benzhydryl-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzhydryl-5-nitroisoindole-1,3-dione
PubChem CID67652048
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name2-benzhydryl-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H14N2O4/c24-20-17-12-11-16(23(26)27)13-18(17)21(25)22(20)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H
InChIKeyTYTIRLUQACOTGS-UHFFFAOYSA-N
XLogP3.98
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
6,13-dibenzhydryl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 4561521
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
CID 154154431
sodium 2-(5-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 24940940
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
5-nitro-2-(2-nitro-1-thiophen-2-ylethyl)isoindole-1,3-dione
CID 102192761
2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione
CID 177471296
2-benzhydryl-5-nitrobenzotriazole
CID 15644416
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-[4-[benzyl(propyl)amino]butyl]-5-nitroisoindole-1,3-dione
CID 14985666
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-benzhydryl-5-nitroisoindole-1,3-dione (CID 67652048) is 2-benzhydryl-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-benzhydryl-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-benzhydryl-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-5-nitroisoindole-1,3-dione?
The InChIKey is TYTIRLUQACOTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c24-20-17-12-11-16(23(26)27)13-18(17)21(25)22(20)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H.
What are the key properties of 2-benzhydryl-5-nitroisoindole-1,3-dione?
2-benzhydryl-5-nitroisoindole-1,3-dione has a molecular weight of 358.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 67652048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).