2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile

C12H10N4O3 — CID 116980196

IUPAC2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile
SMILESN#CCN1CC(c2ccc3oc(=O)[nH]c3c2)NC1=O
InChIInChI=1S/C12H10N4O3/c13-3-4-16-6-9(14-11(16)17)7-1-2-10-8(5-7)15-12(18)19-10/h1-2,5,9H,4,6H2,(H,14,17)(H,15,18)
InChIKeyWVPVTQAMVRJUIX-UHFFFAOYSA-N
MW258.24 g/mol
LogP0.71
Rot. Bonds2

About 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile

2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile (PubChem CID 116980196) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile
PubChem CID116980196
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile
SMILESN#CCN1CC(c2ccc3oc(=O)[nH]c3c2)NC1=O
InChIInChI=1S/C12H10N4O3/c13-3-4-16-6-9(14-11(16)17)7-1-2-10-8(5-7)15-12(18)19-10/h1-2,5,9H,4,6H2,(H,14,17)(H,15,18)
InChIKeyWVPVTQAMVRJUIX-UHFFFAOYSA-N
XLogP0.71
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile (CID 116980196) is 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile is N#CCN1CC(c2ccc3oc(=O)[nH]c3c2)NC1=O.
What is the InChIKey of 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile?
The InChIKey is WVPVTQAMVRJUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c13-3-4-16-6-9(14-11(16)17)7-1-2-10-8(5-7)15-12(18)19-10/h1-2,5,9H,4,6H2,(H,14,17)(H,15,18).
What are the key properties of 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile?
2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile has a molecular weight of 258.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-4-(2-oxo-3H-1,3-benzoxazol-5-yl)imidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 116980196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).