4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile

C16H10N2O3 — CID 58989817

IUPAC4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)oc(=O)c3ccccc32)cc1
InChIInChI=1S/C16H10N2O3/c17-9-11-5-7-12(8-6-11)10-18-14-4-2-1-3-13(14)15(19)21-16(18)20/h1-8H,10H2
InChIKeyVBWHABQRJNJGMY-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.87
Rot. Bonds2

About 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile

4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile (PubChem CID 58989817) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
PubChem CID58989817
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2c(=O)oc(=O)c3ccccc32)cc1
InChIInChI=1S/C16H10N2O3/c17-9-11-5-7-12(8-6-11)10-18-14-4-2-1-3-13(14)15(19)21-16(18)20/h1-8H,10H2
InChIKeyVBWHABQRJNJGMY-UHFFFAOYSA-N
XLogP1.87
TPSA76.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile (CID 58989817) is 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2c(=O)oc(=O)c3ccccc32)cc1.
What is the InChIKey of 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
The InChIKey is VBWHABQRJNJGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c17-9-11-5-7-12(8-6-11)10-18-14-4-2-1-3-13(14)15(19)21-16(18)20/h1-8H,10H2.
What are the key properties of 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile has a molecular weight of 278.27 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 58989817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).