(E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile

C9H15N3O — CID 7035320

IUPAC(E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile
SMILESC[C@H]1CN(/C(N)=C/C#N)C[C@H](C)O1
InChIInChI=1S/C9H15N3O/c1-7-5-12(6-8(2)13-7)9(11)3-4-10/h3,7-8H,5-6,11H2,1-2H3/b9-3+/t7-,8-/m0/s1
InChIKeyIXLTVJLLPJEEEP-YWGQXMMASA-N
MW181.24 g/mol
LogP0.42
Rot. Bonds1

About (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile

(E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile (PubChem CID 7035320) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile
PubChem CID7035320
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile
SMILESC[C@H]1CN(/C(N)=C/C#N)C[C@H](C)O1
InChIInChI=1S/C9H15N3O/c1-7-5-12(6-8(2)13-7)9(11)3-4-10/h3,7-8H,5-6,11H2,1-2H3/b9-3+/t7-,8-/m0/s1
InChIKeyIXLTVJLLPJEEEP-YWGQXMMASA-N
XLogP0.42
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile (CID 7035320) is (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile is C[C@H]1CN(/C(N)=C/C#N)C[C@H](C)O1.
What is the InChIKey of (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile?
The InChIKey is IXLTVJLLPJEEEP-YWGQXMMASA-N. The full InChI is InChI=1S/C9H15N3O/c1-7-5-12(6-8(2)13-7)9(11)3-4-10/h3,7-8H,5-6,11H2,1-2H3/b9-3+/t7-,8-/m0/s1.
What are the key properties of (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile?
(E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile has a molecular weight of 181.24 g/mol, XLogP of 0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-enenitrile is sourced from PubChem (CID 7035320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).