2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one

C20H11N3O4 — CID 59140862

IUPAC2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)[nH]2)nc2ccccc12
InChIInChI=1S/C20H11N3O4/c24-19-11-5-1-3-7-13(11)22-17(26-19)15-9-10-16(21-15)18-23-14-8-4-2-6-12(14)20(25)27-18/h1-10,21H
InChIKeyIFARLYOOVGYCPS-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.35
Rot. Bonds2

About 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one

2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one (PubChem CID 59140862) has the molecular formula C20H11N3O4 and a molecular weight of 357.32 g/mol. Its IUPAC name is 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
PubChem CID59140862
Molecular FormulaC20H11N3O4
Molecular Weight357.32 g/mol
Exact Mass357.07
IUPAC Name2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one
SMILESO=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)[nH]2)nc2ccccc12
InChIInChI=1S/C20H11N3O4/c24-19-11-5-1-3-7-13(11)22-17(26-19)15-9-10-16(21-15)18-23-14-8-4-2-6-12(14)20(25)27-18/h1-10,21H
InChIKeyIFARLYOOVGYCPS-UHFFFAOYSA-N
XLogP3.35
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one (CID 59140862) is 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one is O=c1oc(-c2ccc(-c3nc4ccccc4c(=O)o3)[nH]2)nc2ccccc12.
What is the InChIKey of 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one?
The InChIKey is IFARLYOOVGYCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O4/c24-19-11-5-1-3-7-13(11)22-17(26-19)15-9-10-16(21-15)18-23-14-8-4-2-6-12(14)20(25)27-18/h1-10,21H.
What are the key properties of 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one?
2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one has a molecular weight of 357.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-oxo-3,1-benzoxazin-2-yl)-1H-pyrrol-2-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 59140862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).