3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile

C11H10N2O2 — CID 105454184

IUPAC3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile
SMILESCC(C)n1oc(=O)c2cc(C#N)ccc21
InChIInChI=1S/C11H10N2O2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11(14)15-13/h3-5,7H,1-2H3
InChIKeyZKSCCYABGGKKMH-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.05
Rot. Bonds1

About 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile

3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile (PubChem CID 105454184) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile
PubChem CID105454184
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile
SMILESCC(C)n1oc(=O)c2cc(C#N)ccc21
InChIInChI=1S/C11H10N2O2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11(14)15-13/h3-5,7H,1-2H3
InChIKeyZKSCCYABGGKKMH-UHFFFAOYSA-N
XLogP2.05
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-formyl-1-(3-methylbutyl)indole-5-carbonitrile
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2-(1-bromoethyl)-3-methyl-4-oxoquinazoline-6-carbonitrile
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9-methylcarbazole-1,6-dicarbonitrile
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2,14,26-triazadecacyclo[24.10.1.12,9.114,21.03,8.015,20.027,32.033,37.013,39.025,38]nonatriaconta-1(36),3(8),4,6,9(39),10,12,15,17,19,21(38),22,24,27,29,31,33(37),34-octadecaene-6-carbonitrile
CID 162480597
15-iodo-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene-5,10-dicarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile?
The IUPAC name of 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile (CID 105454184) is 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile.
What is the SMILES notation for 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile?
The canonical SMILES for 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile is CC(C)n1oc(=O)c2cc(C#N)ccc21.
What is the InChIKey of 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile?
The InChIKey is ZKSCCYABGGKKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11(14)15-13/h3-5,7H,1-2H3.
What are the key properties of 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile?
3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile has a molecular weight of 202.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1-propan-2-yl-2,1-benzoxazole-5-carbonitrile is sourced from PubChem (CID 105454184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).