2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile

C9H13NO — CID 15566623

IUPAC2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile
SMILESC=CCC(C#N)(CO)CC=C
InChIInChI=1S/C9H13NO/c1-3-5-9(7-10,8-11)6-4-2/h3-4,11H,1-2,5-6,8H2
InChIKeySFOITBNWPBUWOK-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.64
Rot. Bonds5

About 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile

2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile (PubChem CID 15566623) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile
PubChem CID15566623
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile
SMILESC=CCC(C#N)(CO)CC=C
InChIInChI=1S/C9H13NO/c1-3-5-9(7-10,8-11)6-4-2/h3-4,11H,1-2,5-6,8H2
InChIKeySFOITBNWPBUWOK-UHFFFAOYSA-N
XLogP1.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile?
The IUPAC name of 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile (CID 15566623) is 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile.
What is the SMILES notation for 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile?
The canonical SMILES for 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile is C=CCC(C#N)(CO)CC=C.
What is the InChIKey of 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile?
The InChIKey is SFOITBNWPBUWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-3-5-9(7-10,8-11)6-4-2/h3-4,11H,1-2,5-6,8H2.
What are the key properties of 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile?
2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-prop-2-enylpent-4-enenitrile is sourced from PubChem (CID 15566623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).