(E,4S)-4-methoxypent-2-enenitrile

C6H9NO — CID 100950692

IUPAC(E,4S)-4-methoxypent-2-enenitrile
SMILESCO[C@@H](C)/C=C/C#N
InChIInChI=1S/C6H9NO/c1-6(8-2)4-3-5-7/h3-4,6H,1-2H3/b4-3+/t6-/m0/s1
InChIKeyNUDRXWPJZZCSDP-YUDCMIJISA-N
MW111.14 g/mol
LogP1.10
Rot. Bonds2

About (E,4S)-4-methoxypent-2-enenitrile

(E,4S)-4-methoxypent-2-enenitrile (PubChem CID 100950692) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is (E,4S)-4-methoxypent-2-enenitrile.

Molecular Properties

Compound Name(E,4S)-4-methoxypent-2-enenitrile
PubChem CID100950692
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name(E,4S)-4-methoxypent-2-enenitrile
SMILESCO[C@@H](C)/C=C/C#N
InChIInChI=1S/C6H9NO/c1-6(8-2)4-3-5-7/h3-4,6H,1-2H3/b4-3+/t6-/m0/s1
InChIKeyNUDRXWPJZZCSDP-YUDCMIJISA-N
XLogP1.10
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.10
H-Bond Donors ≤ 50
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 (E,4S)-4-methoxypent-2-enenitrile?
The IUPAC name of (E,4S)-4-methoxypent-2-enenitrile (CID 100950692) is (E,4S)-4-methoxypent-2-enenitrile.
What is the SMILES notation for (E,4S)-4-methoxypent-2-enenitrile?
The canonical SMILES for (E,4S)-4-methoxypent-2-enenitrile is CO[C@@H](C)/C=C/C#N.
What is the InChIKey of (E,4S)-4-methoxypent-2-enenitrile?
The InChIKey is NUDRXWPJZZCSDP-YUDCMIJISA-N. The full InChI is InChI=1S/C6H9NO/c1-6(8-2)4-3-5-7/h3-4,6H,1-2H3/b4-3+/t6-/m0/s1.
What are the key properties of (E,4S)-4-methoxypent-2-enenitrile?
(E,4S)-4-methoxypent-2-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-methoxypent-2-enenitrile is sourced from PubChem (CID 100950692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).