2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile

C14H13N3O — CID 139072069

IUPAC2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=CC=C(N2CCOCC2)C=C1
InChIInChI=1S/C14H13N3O/c15-10-13(11-16)12-2-1-3-14(5-4-12)17-6-8-18-9-7-17/h1-5H,6-9H2
InChIKeyBUKAGSAQUYHVIB-UHFFFAOYSA-N
MW239.28 g/mol
LogP1.67
Rot. Bonds1

About 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile

2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile (PubChem CID 139072069) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
PubChem CID139072069
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=CC=C(N2CCOCC2)C=C1
InChIInChI=1S/C14H13N3O/c15-10-13(11-16)12-2-1-3-14(5-4-12)17-6-8-18-9-7-17/h1-5H,6-9H2
InChIKeyBUKAGSAQUYHVIB-UHFFFAOYSA-N
XLogP1.67
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
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 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The IUPAC name of 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile (CID 139072069) is 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile is N#CC(C#N)=C1C=CC=C(N2CCOCC2)C=C1.
What is the InChIKey of 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
The InChIKey is BUKAGSAQUYHVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c15-10-13(11-16)12-2-1-3-14(5-4-12)17-6-8-18-9-7-17/h1-5H,6-9H2.
What are the key properties of 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile?
2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile has a molecular weight of 239.28 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylcyclohepta-2,4,6-trien-1-ylidene)propanedinitrile is sourced from PubChem (CID 139072069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).