2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile

C10H15NO — CID 142565875

IUPAC2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile
SMILESC/C=C/C1(C#N)CCOC(C)C1
InChIInChI=1S/C10H15NO/c1-3-4-10(8-11)5-6-12-9(2)7-10/h3-4,9H,5-7H2,1-2H3/b4-3+
InChIKeyXIXNELQKMARMNM-ONEGZZNKSA-N
MW165.24 g/mol
LogP2.27
Rot. Bonds1

About 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile

2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile (PubChem CID 142565875) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile
PubChem CID142565875
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile
SMILESC/C=C/C1(C#N)CCOC(C)C1
InChIInChI=1S/C10H15NO/c1-3-4-10(8-11)5-6-12-9(2)7-10/h3-4,9H,5-7H2,1-2H3/b4-3+
InChIKeyXIXNELQKMARMNM-ONEGZZNKSA-N
XLogP2.27
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4,4-difluoro-2-methyloxane
CID 125450788
4-ethynyl-2-methyloxan-4-ol
CID 45079336
4-amino-2-methyloxane-4-carboxylic acid
CID 10855758
4-(1-aminopropan-2-yl)-2-methyloxan-4-ol
CID 79126205
4-(aminomethyl)-2-methyl-N-prop-2-enyloxan-4-amine
CID 65384080
2-(4-hydroxy-2-methyloxan-4-yl)-1,3-dihydroindene-2-carbonitrile
CID 79132504
2-methyl-4-prop-1-ynyloxan-4-ol
CID 126977531
(2R,3S,5R)-5-methyl-6-oxaspiro[2.5]octane-2-carboxylic acid
CID 124708919
2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile
CID 67091360
(2S,4R)-4-methoxy-2,4-dimethyloxane
CID 70322264
2-(4-hydroxy-2-methyloxan-4-yl)pentanenitrile
CID 79413009
4-(4-butylcyclohexyl)-1-[(Z)-prop-1-enyl]cyclohexane-1-carbonitrile
CID 67922655

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile?
The IUPAC name of 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile (CID 142565875) is 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile.
What is the SMILES notation for 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile?
The canonical SMILES for 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile is C/C=C/C1(C#N)CCOC(C)C1.
What is the InChIKey of 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile?
The InChIKey is XIXNELQKMARMNM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15NO/c1-3-4-10(8-11)5-6-12-9(2)7-10/h3-4,9H,5-7H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile?
2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(E)-prop-1-enyl]oxane-4-carbonitrile is sourced from PubChem (CID 142565875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).