1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile

C9H13NO2 — CID 130514039

IUPAC1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile
SMILESCC(CO)C1(C#N)CCCC1=O
InChIInChI=1S/C9H13NO2/c1-7(5-11)9(6-10)4-2-3-8(9)12/h7,11H,2-5H2,1H3
InChIKeyBKDVUCGPWIVSLQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.88
Rot. Bonds2

About 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile

1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile (PubChem CID 130514039) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile
PubChem CID130514039
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile
SMILESCC(CO)C1(C#N)CCCC1=O
InChIInChI=1S/C9H13NO2/c1-7(5-11)9(6-10)4-2-3-8(9)12/h7,11H,2-5H2,1H3
InChIKeyBKDVUCGPWIVSLQ-UHFFFAOYSA-N
XLogP0.88
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile (CID 130514039) is 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile is CC(CO)C1(C#N)CCCC1=O.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile?
The InChIKey is BKDVUCGPWIVSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(5-11)9(6-10)4-2-3-8(9)12/h7,11H,2-5H2,1H3.
What are the key properties of 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile?
1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile has a molecular weight of 167.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 130514039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).