5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile

C9H13NO3 — CID 143686303

IUPAC5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile
SMILESCC(C)C1OC(C#N)C2OC2C1O
InChIInChI=1S/C9H13NO3/c1-4(2)7-6(11)9-8(13-9)5(3-10)12-7/h4-9,11H,1-2H3
InChIKeyAHUDIVGSALIUMY-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.06
Rot. Bonds1

About 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile

5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile (PubChem CID 143686303) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile
PubChem CID143686303
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile
SMILESCC(C)C1OC(C#N)C2OC2C1O
InChIInChI=1S/C9H13NO3/c1-4(2)7-6(11)9-8(13-9)5(3-10)12-7/h4-9,11H,1-2H3
InChIKeyAHUDIVGSALIUMY-UHFFFAOYSA-N
XLogP0.06
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-3-propan-2-yl-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 89234801
(2R,3S,4S,5S)-4-fluoro-2,5-di(propan-2-yl)oxolan-3-ol
CID 164775784
(2S,3R,3aR,6S,6aS)-3,6-dihydroxy-2-propan-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 59762552
(2S,6aS)-3-hydroxy-2-propan-2-yl-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-5,6-dione
CID 143686227
(3S,7S)-2,6-dioxatricyclo[3.3.0.03,7]octane-4,8-diol
CID 140835106
(2S,3R)-2-ethynyl-3-propan-2-yloxirane
CID 10796715
3-methoxy-6-propan-2-yloxane-2,4,5-triol
CID 170198927
(3S,4R,5S)-3,4,5,6-tetrahydroxyoxane-2-carbonitrile
CID 66728010
2-ethyl-6-propan-2-yloxane-3,4,5-triol
CID 71288921
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
2-[[(3S,5S,6S)-4,5-dihydroxy-6-propan-2-yl-3-propan-2-yloxyoxan-2-yl]methoxy]propanenitrile
CID 174087130
(4aR,6S)-2-hydroxy-2-oxo-6-propan-2-yl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 154987852

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile?
The IUPAC name of 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile (CID 143686303) is 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile.
What is the SMILES notation for 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile?
The canonical SMILES for 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile is CC(C)C1OC(C#N)C2OC2C1O.
What is the InChIKey of 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile?
The InChIKey is AHUDIVGSALIUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4(2)7-6(11)9-8(13-9)5(3-10)12-7/h4-9,11H,1-2H3.
What are the key properties of 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile?
5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile has a molecular weight of 183.21 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-propan-2-yl-3,7-dioxabicyclo[4.1.0]heptane-2-carbonitrile is sourced from PubChem (CID 143686303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).