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

C21H11N3O5 — CID 3098445

IUPAC2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H11N3O5/c25-20-15-10-9-14(24(27)28)11-16(15)21(26)23(20)13-7-5-12(6-8-13)19-22-17-3-1-2-4-18(17)29-19/h1-11H
InChIKeyQNKHCKYCJGHEJM-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.20
Rot. Bonds3

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

2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione (PubChem CID 3098445) has the molecular formula C21H11N3O5 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
PubChem CID3098445
Molecular FormulaC21H11N3O5
Molecular Weight385.34 g/mol
Exact Mass385.07
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C21H11N3O5/c25-20-15-10-9-14(24(27)28)11-16(15)21(26)23(20)13-7-5-12(6-8-13)19-22-17-3-1-2-4-18(17)29-19/h1-11H
InChIKeyQNKHCKYCJGHEJM-UHFFFAOYSA-N
XLogP4.20
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
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

N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-[4-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3995493
2-[4-(1,3-benzoxazol-2-yl)phenyl]-4-fluoroisoindole-1,3-dione
CID 3644585
2-(2-phenyl-1,3-benzoxazol-6-yl)isoindole-1,3-dione
CID 168517971
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3681284
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-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168517470
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)phenyl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 17362717
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopentyl-3-nitrobenzamide
CID 23916542
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 155545055
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione (CID 3098445) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione?
The InChIKey is QNKHCKYCJGHEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O5/c25-20-15-10-9-14(24(27)28)11-16(15)21(26)23(20)13-7-5-12(6-8-13)19-22-17-3-1-2-4-18(17)29-19/h1-11H.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione?
2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione has a molecular weight of 385.34 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 3098445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).