4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile

C12H10N4O3 — CID 116980072

IUPAC4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
SMILESCn1c(=O)oc2cc(C3CN(C#N)C(=O)N3)ccc21
InChIInChI=1S/C12H10N4O3/c1-15-9-3-2-7(4-10(9)19-12(15)18)8-5-16(6-13)11(17)14-8/h2-4,8H,5H2,1H3,(H,14,17)
InChIKeyUQAVYJBTUJKODK-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.68
Rot. Bonds1

About 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile

4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile (PubChem CID 116980072) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
PubChem CID116980072
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
SMILESCn1c(=O)oc2cc(C3CN(C#N)C(=O)N3)ccc21
InChIInChI=1S/C12H10N4O3/c1-15-9-3-2-7(4-10(9)19-12(15)18)8-5-16(6-13)11(17)14-8/h2-4,8H,5H2,1H3,(H,14,17)
InChIKeyUQAVYJBTUJKODK-UHFFFAOYSA-N
XLogP0.68
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidine-1-carbonitrile
CID 116980073
4-(3,4-difluorophenyl)-2-oxoimidazolidine-1-carbonitrile
CID 116980021
2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile
CID 116980052
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
4-(2,4-dimethylphenyl)-2-oxoimidazolidine-1-carbonitrile
CID 116979999
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
3-methyl-5-(4-methylazetidin-2-yl)-1,3-benzoxazol-2-one
CID 116822041
6-(cyclohexanecarbonyl)-3-methyl-1,3-benzoxazol-2-one
CID 11184510
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxylic acid
CID 117409839
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
6-(azetidin-3-ylmethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116925346

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
The IUPAC name of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile (CID 116980072) is 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
The canonical SMILES for 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile is Cn1c(=O)oc2cc(C3CN(C#N)C(=O)N3)ccc21.
What is the InChIKey of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
The InChIKey is UQAVYJBTUJKODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-15-9-3-2-7(4-10(9)19-12(15)18)8-5-16(6-13)11(17)14-8/h2-4,8H,5H2,1H3,(H,14,17).
What are the key properties of 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 116980072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).