2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile

C12H10N4O3 — CID 116980052

IUPAC2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile
SMILESN#CN1CC(c2ccc3c(c2)NC(=O)CO3)NC1=O
InChIInChI=1S/C12H10N4O3/c13-6-16-4-9(15-12(16)18)7-1-2-10-8(3-7)14-11(17)5-19-10/h1-3,9H,4-5H2,(H,14,17)(H,15,18)
InChIKeyUDJWDCBYSNIECV-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.56
Rot. Bonds1

About 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile

2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile (PubChem CID 116980052) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile
PubChem CID116980052
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile
SMILESN#CN1CC(c2ccc3c(c2)NC(=O)CO3)NC1=O
InChIInChI=1S/C12H10N4O3/c13-6-16-4-9(15-12(16)18)7-1-2-10-8(3-7)14-11(17)5-19-10/h1-3,9H,4-5H2,(H,14,17)(H,15,18)
InChIKeyUDJWDCBYSNIECV-UHFFFAOYSA-N
XLogP0.56
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-oxoimidazolidin-4-yl)-4H-1,4-benzoxazin-3-one
CID 116855828
4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
CID 116980063
2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidine-1-carbonitrile
CID 116980073
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
CID 116853722
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
CID 116920862
(3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
CID 57415809
6-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one
CID 66736971

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile?
The IUPAC name of 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile (CID 116980052) is 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile.
What is the SMILES notation for 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile?
The canonical SMILES for 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile is N#CN1CC(c2ccc3c(c2)NC(=O)CO3)NC1=O.
What is the InChIKey of 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile?
The InChIKey is UDJWDCBYSNIECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-6-16-4-9(15-12(16)18)7-1-2-10-8(3-7)14-11(17)5-19-10/h1-3,9H,4-5H2,(H,14,17)(H,15,18).
What are the key properties of 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile?
2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile has a molecular weight of 258.24 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)imidazolidine-1-carbonitrile is sourced from PubChem (CID 116980052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).