benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate

C16H11NO5 — CID 142088069

IUPACbenzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate
SMILESO=NC1(C(=O)OCc2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C16H11NO5/c18-14-12-8-4-5-9-13(12)16(17-20,22-14)15(19)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDFLRTULXVLXYTC-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.52
Rot. Bonds4

About benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate

benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate (PubChem CID 142088069) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate
PubChem CID142088069
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Namebenzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate
SMILESO=NC1(C(=O)OCc2ccccc2)OC(=O)c2ccccc21
InChIInChI=1S/C16H11NO5/c18-14-12-8-4-5-9-13(12)16(17-20,22-14)15(19)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyDFLRTULXVLXYTC-UHFFFAOYSA-N
XLogP2.52
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate?
The IUPAC name of benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate (CID 142088069) is benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate.
What is the SMILES notation for benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate?
The canonical SMILES for benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate is O=NC1(C(=O)OCc2ccccc2)OC(=O)c2ccccc21.
What is the InChIKey of benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate?
The InChIKey is DFLRTULXVLXYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-14-12-8-4-5-9-13(12)16(17-20,22-14)15(19)21-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate?
benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate has a molecular weight of 297.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-nitroso-3-oxo-2-benzofuran-1-carboxylate is sourced from PubChem (CID 142088069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).