methanol;prop-2-enenitrile

C4H7NO — CID 19700097

IUPACmethanol;prop-2-enenitrile
SMILESC=CC#N.CO
InChIInChI=1S/C3H3N.CH4O/c1-2-3-4;1-2/h2H,1H2;2H,1H3
InChIKeyRGDTYYUKYIGECG-UHFFFAOYSA-N
MW85.11 g/mol
LogP0.30
Rot. Bonds

About methanol;prop-2-enenitrile

methanol;prop-2-enenitrile (PubChem CID 19700097) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is methanol;prop-2-enenitrile.

Molecular Properties

Compound Namemethanol;prop-2-enenitrile
PubChem CID19700097
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Namemethanol;prop-2-enenitrile
SMILESC=CC#N.CO
InChIInChI=1S/C3H3N.CH4O/c1-2-3-4;1-2/h2H,1H2;2H,1H3
InChIKeyRGDTYYUKYIGECG-UHFFFAOYSA-N
XLogP0.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;prop-2-enenitrile?
The IUPAC name of methanol;prop-2-enenitrile (CID 19700097) is methanol;prop-2-enenitrile.
What is the SMILES notation for methanol;prop-2-enenitrile?
The canonical SMILES for methanol;prop-2-enenitrile is C=CC#N.CO.
What is the InChIKey of methanol;prop-2-enenitrile?
The InChIKey is RGDTYYUKYIGECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N.CH4O/c1-2-3-4;1-2/h2H,1H2;2H,1H3.
What are the key properties of methanol;prop-2-enenitrile?
methanol;prop-2-enenitrile has a molecular weight of 85.11 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;prop-2-enenitrile is sourced from PubChem (CID 19700097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).