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

C16H10N2O3 — CID 141139474

IUPAC3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=O)oc(=O)c3ccccc32)c1
InChIInChI=1S/C16H10N2O3/c17-9-11-4-3-5-12(8-11)10-18-14-7-2-1-6-13(14)15(19)21-16(18)20/h1-8H,10H2
InChIKeyCIUMYYWWENEMAW-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.87
Rot. Bonds2

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

3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile (PubChem CID 141139474) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
PubChem CID141139474
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2c(=O)oc(=O)c3ccccc32)c1
InChIInChI=1S/C16H10N2O3/c17-9-11-4-3-5-12(8-11)10-18-14-7-2-1-6-13(14)15(19)21-16(18)20/h1-8H,10H2
InChIKeyCIUMYYWWENEMAW-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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Related Compounds

4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile
CID 58989817
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
1-[(4-chlorophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 771877
3-[(3-ethyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576478
1-[(4-iodophenyl)methyl]-3,1-benzoxazine-2,4-dione
CID 65489350
3-[(3-methyl-2-oxobenzimidazol-1-yl)methyl]benzonitrile
CID 115576424
1-[(6-oxo-1H-pyridin-3-yl)methyl]-3,1-benzoxazine-2,4-dione
CID 58989914
4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]pyridine-2-carboxamide
CID 87500697
3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 57489716
1-benzyl-3,1-benzoxazine-2,4-dione;4H-isochromene-1,3-dione
CID 158268978
N-[4-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]-2-pyridinyl]methanesulfonamide
CID 86615647
1-[(3-cyanophenyl)methyl]indole-2-carboxamide
CID 11832625

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile (CID 141139474) is 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2c(=O)oc(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
The InChIKey is CIUMYYWWENEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c17-9-11-4-3-5-12(8-11)10-18-14-7-2-1-6-13(14)15(19)21-16(18)20/h1-8H,10H2.
What are the key properties of 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile?
3-[(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 3-[(2,4-dioxo-3,1-benzoxazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 141139474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).