3-[(3R)-2-oxooxepan-3-yl]propanenitrile

C9H13NO2 — CID 132544604

IUPAC3-[(3R)-2-oxooxepan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCCCOC1=O
InChIInChI=1S/C9H13NO2/c10-6-3-5-8-4-1-2-7-12-9(8)11/h8H,1-5,7H2/t8-/m1/s1
InChIKeyHQRSOLAUGMNNSW-MRVPVSSYSA-N
MW167.21 g/mol
LogP1.63
Rot. Bonds2

About 3-[(3R)-2-oxooxepan-3-yl]propanenitrile

3-[(3R)-2-oxooxepan-3-yl]propanenitrile (PubChem CID 132544604) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-[(3R)-2-oxooxepan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R)-2-oxooxepan-3-yl]propanenitrile
PubChem CID132544604
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-[(3R)-2-oxooxepan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCCCOC1=O
InChIInChI=1S/C9H13NO2/c10-6-3-5-8-4-1-2-7-12-9(8)11/h8H,1-5,7H2/t8-/m1/s1
InChIKeyHQRSOLAUGMNNSW-MRVPVSSYSA-N
XLogP1.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-2-oxocyclohexyl]propanenitrile
CID 7000093
3-ethyloxepan-2-one
CID 22116783
(3S)-3-prop-2-ynyloxepan-2-one
CID 129410245
3-(2-nitroethyl)oxepan-2-one
CID 100967975
3-butyloxan-2-one;ethane
CID 142135562
3-(3-pentoxypropyl)oxan-2-one
CID 143079835
3-propyl-1-oxacyclohexadec-7-en-2-one
CID 67424934
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260
3-[(4-hydroxyphenyl)methyl]oxepan-2-one
CID 67500660
3-[(3Z)-undeca-3,9-dienyl]oxan-2-one
CID 68621986
3-(2-hydroxyiminocyclopentyl)propanenitrile
CID 86163413
3-[(Z)-pent-2-enyl]oxan-2-one
CID 67243802

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-oxooxepan-3-yl]propanenitrile?
The IUPAC name of 3-[(3R)-2-oxooxepan-3-yl]propanenitrile (CID 132544604) is 3-[(3R)-2-oxooxepan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(3R)-2-oxooxepan-3-yl]propanenitrile?
The canonical SMILES for 3-[(3R)-2-oxooxepan-3-yl]propanenitrile is N#CCC[C@H]1CCCCOC1=O.
What is the InChIKey of 3-[(3R)-2-oxooxepan-3-yl]propanenitrile?
The InChIKey is HQRSOLAUGMNNSW-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-3-5-8-4-1-2-7-12-9(8)11/h8H,1-5,7H2/t8-/m1/s1.
What are the key properties of 3-[(3R)-2-oxooxepan-3-yl]propanenitrile?
3-[(3R)-2-oxooxepan-3-yl]propanenitrile has a molecular weight of 167.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-oxooxepan-3-yl]propanenitrile is sourced from PubChem (CID 132544604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).