(3S)-3-hydroxypent-4-enenitrile

C5H7NO — CID 10654175

IUPAC(3S)-3-hydroxypent-4-enenitrile
SMILESC=C[C@@H](O)CC#N
InChIInChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1
InChIKeyPBCLOVRWBLGJQA-RXMQYKEDSA-N
MW97.12 g/mol
LogP0.45
Rot. Bonds2

About (3S)-3-hydroxypent-4-enenitrile

(3S)-3-hydroxypent-4-enenitrile (PubChem CID 10654175) has the molecular formula C5H7NO and a molecular weight of 97.12 g/mol. Its IUPAC name is (3S)-3-hydroxypent-4-enenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxypent-4-enenitrile
PubChem CID10654175
Molecular FormulaC5H7NO
Molecular Weight97.12 g/mol
Exact Mass97.05
IUPAC Name(3S)-3-hydroxypent-4-enenitrile
SMILESC=C[C@@H](O)CC#N
InChIInChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1
InChIKeyPBCLOVRWBLGJQA-RXMQYKEDSA-N
XLogP0.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 50.45
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 (3S)-3-hydroxypent-4-enenitrile?
The IUPAC name of (3S)-3-hydroxypent-4-enenitrile (CID 10654175) is (3S)-3-hydroxypent-4-enenitrile.
What is the SMILES notation for (3S)-3-hydroxypent-4-enenitrile?
The canonical SMILES for (3S)-3-hydroxypent-4-enenitrile is C=C[C@@H](O)CC#N.
What is the InChIKey of (3S)-3-hydroxypent-4-enenitrile?
The InChIKey is PBCLOVRWBLGJQA-RXMQYKEDSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2/t5-/m1/s1.
What are the key properties of (3S)-3-hydroxypent-4-enenitrile?
(3S)-3-hydroxypent-4-enenitrile has a molecular weight of 97.12 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxypent-4-enenitrile is sourced from PubChem (CID 10654175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).