4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile

C11H5N3O2 — CID 12857967

IUPAC4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile
SMILESN#Cc1cnc2oc3ccccc3n2c1=O
InChIInChI=1S/C11H5N3O2/c12-5-7-6-13-11-14(10(7)15)8-3-1-2-4-9(8)16-11/h1-4,6H
InChIKeyFPCUAWKVAUQJAT-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.31
Rot. Bonds

About 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile

4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile (PubChem CID 12857967) has the molecular formula C11H5N3O2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile.

Molecular Properties

Compound Name4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile
PubChem CID12857967
Molecular FormulaC11H5N3O2
Molecular Weight211.18 g/mol
Exact Mass211.04
IUPAC Name4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile
SMILESN#Cc1cnc2oc3ccccc3n2c1=O
InChIInChI=1S/C11H5N3O2/c12-5-7-6-13-11-14(10(7)15)8-3-1-2-4-9(8)16-11/h1-4,6H
InChIKeyFPCUAWKVAUQJAT-UHFFFAOYSA-N
XLogP1.31
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
CID 12857966
9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
CID 15136156
2-aminopyrrolo[2,1-b][1,3]benzoxazole-1,3-dicarbonitrile
CID 11770035
4-hydroxy-3-oxoquinoxaline-2-carbonitrile
CID 10442447
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
3-(2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 2799290
2-phenyl-1-(4-phenylphenyl)imidazo[2,1-b][1,3]benzoxazole
CID 59691075
4-amino-2-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 116865128
N-phenyl-[1,2,4]selenadiazolo[3,4-b][1,3]benzoxazol-1-imine
CID 162403422
2-bromo-1-methylimidazo[2,1-c][1,4]benzoxazin-4-one
CID 146638656
2-[(10-methyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)methyl]benzonitrile
CID 1435106
2-(2-oxo-2-piperidin-1-ylethyl)-[1,2,4]triazolo[3,4-b][1,3]benzoxazol-1-one
CID 16669275

Frequently Asked Questions

What is the IUPAC name of 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile?
The IUPAC name of 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile (CID 12857967) is 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile.
What is the SMILES notation for 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile?
The canonical SMILES for 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile is N#Cc1cnc2oc3ccccc3n2c1=O.
What is the InChIKey of 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile?
The InChIKey is FPCUAWKVAUQJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N3O2/c12-5-7-6-13-11-14(10(7)15)8-3-1-2-4-9(8)16-11/h1-4,6H.
What are the key properties of 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile?
4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile has a molecular weight of 211.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopyrimido[2,1-b][1,3]benzoxazole-3-carbonitrile is sourced from PubChem (CID 12857967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).