2-isocyano-2-morpholin-4-ylacetonitrile

C7H9N3O — CID 20729785

IUPAC2-isocyano-2-morpholin-4-ylacetonitrile
SMILES[C-]#[N+]C(C#N)N1CCOCC1
InChIInChI=1S/C7H9N3O/c1-9-7(6-8)10-2-4-11-5-3-10/h7H,2-5H2
InChIKeyCWXHNTWBGCPKHB-UHFFFAOYSA-N
MW151.17 g/mol
LogP0.09
Rot. Bonds1

About 2-isocyano-2-morpholin-4-ylacetonitrile

2-isocyano-2-morpholin-4-ylacetonitrile (PubChem CID 20729785) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 2-isocyano-2-morpholin-4-ylacetonitrile.

Molecular Properties

Compound Name2-isocyano-2-morpholin-4-ylacetonitrile
PubChem CID20729785
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name2-isocyano-2-morpholin-4-ylacetonitrile
SMILES[C-]#[N+]C(C#N)N1CCOCC1
InChIInChI=1S/C7H9N3O/c1-9-7(6-8)10-2-4-11-5-3-10/h7H,2-5H2
InChIKeyCWXHNTWBGCPKHB-UHFFFAOYSA-N
XLogP0.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-morpholin-4-ylacetonitrile?
The IUPAC name of 2-isocyano-2-morpholin-4-ylacetonitrile (CID 20729785) is 2-isocyano-2-morpholin-4-ylacetonitrile.
What is the SMILES notation for 2-isocyano-2-morpholin-4-ylacetonitrile?
The canonical SMILES for 2-isocyano-2-morpholin-4-ylacetonitrile is [C-]#[N+]C(C#N)N1CCOCC1.
What is the InChIKey of 2-isocyano-2-morpholin-4-ylacetonitrile?
The InChIKey is CWXHNTWBGCPKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-9-7(6-8)10-2-4-11-5-3-10/h7H,2-5H2.
What are the key properties of 2-isocyano-2-morpholin-4-ylacetonitrile?
2-isocyano-2-morpholin-4-ylacetonitrile has a molecular weight of 151.17 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-morpholin-4-ylacetonitrile is sourced from PubChem (CID 20729785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).