6-nitro-3-trityl-1,3-benzoxazol-2-one

C26H18N2O4 — CID 135382299

IUPAC6-nitro-3-trityl-1,3-benzoxazol-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18N2O4/c29-25-27(23-17-16-22(28(30)31)18-24(23)32-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeyNMUQZYNIBOVYQD-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.34
Rot. Bonds5

About 6-nitro-3-trityl-1,3-benzoxazol-2-one

6-nitro-3-trityl-1,3-benzoxazol-2-one (PubChem CID 135382299) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 6-nitro-3-trityl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-nitro-3-trityl-1,3-benzoxazol-2-one
PubChem CID135382299
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name6-nitro-3-trityl-1,3-benzoxazol-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H18N2O4/c29-25-27(23-17-16-22(28(30)31)18-24(23)32-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H
InChIKeyNMUQZYNIBOVYQD-UHFFFAOYSA-N
XLogP5.34
TPSA78.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.34
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
CID 47086958
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
3-(5-fluoro-1-benzofuran-2-yl)-5-nitro-1-tritylindazole
CID 22260821
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
5-nitro-N,1-ditritylindazol-3-amine
CID 142710416
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 78795081
3-methyl-6-(4-nitroanilino)-1,3-benzoxazol-2-one
CID 133453796
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-trityl-1,3-benzoxazol-2-one?
The IUPAC name of 6-nitro-3-trityl-1,3-benzoxazol-2-one (CID 135382299) is 6-nitro-3-trityl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-nitro-3-trityl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-nitro-3-trityl-1,3-benzoxazol-2-one is O=c1oc2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-nitro-3-trityl-1,3-benzoxazol-2-one?
The InChIKey is NMUQZYNIBOVYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c29-25-27(23-17-16-22(28(30)31)18-24(23)32-25)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H.
What are the key properties of 6-nitro-3-trityl-1,3-benzoxazol-2-one?
6-nitro-3-trityl-1,3-benzoxazol-2-one has a molecular weight of 422.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-trityl-1,3-benzoxazol-2-one is sourced from PubChem (CID 135382299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).