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

C11H8N4O2 — CID 116980063

IUPAC4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
SMILESN#CN1CC(c2ccc3ncoc3c2)NC1=O
InChIInChI=1S/C11H8N4O2/c12-5-15-4-9(14-11(15)16)7-1-2-8-10(3-7)17-6-13-8/h1-3,6,9H,4H2,(H,14,16)
InChIKeyHGEQKRGFVVUNEU-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.38
Rot. Bonds1

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

4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile (PubChem CID 116980063) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
PubChem CID116980063
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile
SMILESN#CN1CC(c2ccc3ncoc3c2)NC1=O
InChIInChI=1S/C11H8N4O2/c12-5-15-4-9(14-11(15)16)7-1-2-8-10(3-7)17-6-13-8/h1-3,6,9H,4H2,(H,14,16)
InChIKeyHGEQKRGFVVUNEU-UHFFFAOYSA-N
XLogP1.38
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
The IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile (CID 116980063) is 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile.
What is the SMILES notation for 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
The canonical SMILES for 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile is N#CN1CC(c2ccc3ncoc3c2)NC1=O.
What is the InChIKey of 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
The InChIKey is HGEQKRGFVVUNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c12-5-15-4-9(14-11(15)16)7-1-2-8-10(3-7)17-6-13-8/h1-3,6,9H,4H2,(H,14,16).
What are the key properties of 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile?
4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile has a molecular weight of 228.21 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-yl)-2-oxoimidazolidine-1-carbonitrile is sourced from PubChem (CID 116980063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).