(E,2S)-2-hydroxyhept-3-enenitrile

C7H11NO — CID 55265295

IUPAC(E,2S)-2-hydroxyhept-3-enenitrile
SMILESCCC/C=C/[C@H](O)C#N
InChIInChI=1S/C7H11NO/c1-2-3-4-5-7(9)6-8/h4-5,7,9H,2-3H2,1H3/b5-4+/t7-/m0/s1
InChIKeySWBORZICEYIYCG-KPJROHGDSA-N
MW125.17 g/mol
LogP1.23
Rot. Bonds3

About (E,2S)-2-hydroxyhept-3-enenitrile

(E,2S)-2-hydroxyhept-3-enenitrile (PubChem CID 55265295) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (E,2S)-2-hydroxyhept-3-enenitrile.

Molecular Properties

Compound Name(E,2S)-2-hydroxyhept-3-enenitrile
PubChem CID55265295
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(E,2S)-2-hydroxyhept-3-enenitrile
SMILESCCC/C=C/[C@H](O)C#N
InChIInChI=1S/C7H11NO/c1-2-3-4-5-7(9)6-8/h4-5,7,9H,2-3H2,1H3/b5-4+/t7-/m0/s1
InChIKeySWBORZICEYIYCG-KPJROHGDSA-N
XLogP1.23
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-hydroxyhept-3-enenitrile?
The IUPAC name of (E,2S)-2-hydroxyhept-3-enenitrile (CID 55265295) is (E,2S)-2-hydroxyhept-3-enenitrile.
What is the SMILES notation for (E,2S)-2-hydroxyhept-3-enenitrile?
The canonical SMILES for (E,2S)-2-hydroxyhept-3-enenitrile is CCC/C=C/[C@H](O)C#N.
What is the InChIKey of (E,2S)-2-hydroxyhept-3-enenitrile?
The InChIKey is SWBORZICEYIYCG-KPJROHGDSA-N. The full InChI is InChI=1S/C7H11NO/c1-2-3-4-5-7(9)6-8/h4-5,7,9H,2-3H2,1H3/b5-4+/t7-/m0/s1.
What are the key properties of (E,2S)-2-hydroxyhept-3-enenitrile?
(E,2S)-2-hydroxyhept-3-enenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-hydroxyhept-3-enenitrile is sourced from PubChem (CID 55265295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).