(E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile

C8H11NO — CID 124508735

IUPAC(E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile
SMILESN#C/C=C/[C@H]1CCCOC1
InChIInChI=1S/C8H11NO/c9-5-1-3-8-4-2-6-10-7-8/h1,3,8H,2,4,6-7H2/b3-1+/t8-/m0/s1
InChIKeyGHIVYNPKUOWVOH-LKVYWMSASA-N
MW137.18 g/mol
LogP1.49
Rot. Bonds1

About (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile

(E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile (PubChem CID 124508735) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile
PubChem CID124508735
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile
SMILESN#C/C=C/[C@H]1CCCOC1
InChIInChI=1S/C8H11NO/c9-5-1-3-8-4-2-6-10-7-8/h1,3,8H,2,4,6-7H2/b3-1+/t8-/m0/s1
InChIKeyGHIVYNPKUOWVOH-LKVYWMSASA-N
XLogP1.49
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-cycloheptylprop-2-enenitrile
CID 11636824
3-(2-methoxyethenyl)oxane
CID 67314451
3-[(E)-3-methylbut-1-enyl]oxane
CID 154695436
N-methyl-3-(oxan-3-yl)prop-2-en-1-amine
CID 79346781
(Z)-2-(oxan-3-yl)ethenesulfonyl chloride
CID 117265885
2-cyano-3-(oxan-3-yl)prop-2-enoic acid
CID 77004731
3-propa-1,2-dienyl-oxacyclohexadecane
CID 175329781
2-(oxan-3-yl)acetonitrile
CID 25220429
oxan-3-amine
CID 5200320
(3R)-3-[(3S)-oxan-3-yl]oxane
CID 122223544
3-[(E)-3-chloro-2-methylprop-1-enyl]oxane
CID 79323120
oxane-3-carbaldehyde;oxan-3-ylmethanol
CID 159628302

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile (CID 124508735) is (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile is N#C/C=C/[C@H]1CCCOC1.
What is the InChIKey of (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile?
The InChIKey is GHIVYNPKUOWVOH-LKVYWMSASA-N. The full InChI is InChI=1S/C8H11NO/c9-5-1-3-8-4-2-6-10-7-8/h1,3,8H,2,4,6-7H2/b3-1+/t8-/m0/s1.
What are the key properties of (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile?
(E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile has a molecular weight of 137.18 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R)-oxan-3-yl]prop-2-enenitrile is sourced from PubChem (CID 124508735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).