tert-butyl 2-(3-nitrosophenyl)benzoate

C17H17NO3 — CID 11975217

IUPACtert-butyl 2-(3-nitrosophenyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1cccc(N=O)c1
InChIInChI=1S/C17H17NO3/c1-17(2,3)21-16(19)15-10-5-4-9-14(15)12-7-6-8-13(11-12)18-20/h4-11H,1-3H3
InChIKeyPOUCQIMCIWPSRD-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl 2-(3-nitrosophenyl)benzoate

tert-butyl 2-(3-nitrosophenyl)benzoate (PubChem CID 11975217) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl 2-(3-nitrosophenyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(3-nitrosophenyl)benzoate
PubChem CID11975217
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Nametert-butyl 2-(3-nitrosophenyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1cccc(N=O)c1
InChIInChI=1S/C17H17NO3/c1-17(2,3)21-16(19)15-10-5-4-9-14(15)12-7-6-8-13(11-12)18-20/h4-11H,1-3H3
InChIKeyPOUCQIMCIWPSRD-UHFFFAOYSA-N
XLogP4.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-nitrosophenyl)benzoate?
The IUPAC name of tert-butyl 2-(3-nitrosophenyl)benzoate (CID 11975217) is tert-butyl 2-(3-nitrosophenyl)benzoate.
What is the SMILES notation for tert-butyl 2-(3-nitrosophenyl)benzoate?
The canonical SMILES for tert-butyl 2-(3-nitrosophenyl)benzoate is CC(C)(C)OC(=O)c1ccccc1-c1cccc(N=O)c1.
What is the InChIKey of tert-butyl 2-(3-nitrosophenyl)benzoate?
The InChIKey is POUCQIMCIWPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-17(2,3)21-16(19)15-10-5-4-9-14(15)12-7-6-8-13(11-12)18-20/h4-11H,1-3H3.
What are the key properties of tert-butyl 2-(3-nitrosophenyl)benzoate?
tert-butyl 2-(3-nitrosophenyl)benzoate has a molecular weight of 283.33 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-nitrosophenyl)benzoate is sourced from PubChem (CID 11975217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).