2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione

C16H22N4O4 — CID 101234827

IUPAC2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione
SMILES[C-]#[N+]C(CCC([N+]#[C-])C(=O)N1CCOCC1)C(=O)N1CCOCC1
InChIInChI=1S/C16H22N4O4/c1-17-13(15(21)19-5-9-23-10-6-19)3-4-14(18-2)16(22)20-7-11-24-12-8-20/h13-14H,3-12H2
InChIKeyOYABLVKRCOCDOK-UHFFFAOYSA-N
MW334.38 g/mol
LogP0.06
Rot. Bonds5

About 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione

2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione (PubChem CID 101234827) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione.

Molecular Properties

Compound Name2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione
PubChem CID101234827
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione
SMILES[C-]#[N+]C(CCC([N+]#[C-])C(=O)N1CCOCC1)C(=O)N1CCOCC1
InChIInChI=1S/C16H22N4O4/c1-17-13(15(21)19-5-9-23-10-6-19)3-4-14(18-2)16(22)20-7-11-24-12-8-20/h13-14H,3-12H2
InChIKeyOYABLVKRCOCDOK-UHFFFAOYSA-N
XLogP0.06
TPSA67.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-isocyano-1-morpholin-4-ylbutan-1-one
CID 134865549
2-isocyano-1-morpholin-4-yl-3-(4-nitrophenyl)propan-1-one
CID 134865492
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
2,3-dihydroxy-4-morpholin-4-yl-4-oxobutanamide
CID 68766850
(2R)-2-hydroxy-1-morpholin-4-ylbutan-1-one
CID 69457105
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
2-hydroxy-3-morpholin-4-yl-3-oxopropanoic acid
CID 140976949
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
1-morpholin-4-yl-2-propylhexan-1-one
CID 146231854
2-chloro-1-morpholin-4-ylhexan-1-one
CID 62226127
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708

Frequently Asked Questions

What is the IUPAC name of 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione?
The IUPAC name of 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione (CID 101234827) is 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione.
What is the SMILES notation for 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione?
The canonical SMILES for 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione is [C-]#[N+]C(CCC([N+]#[C-])C(=O)N1CCOCC1)C(=O)N1CCOCC1.
What is the InChIKey of 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione?
The InChIKey is OYABLVKRCOCDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-17-13(15(21)19-5-9-23-10-6-19)3-4-14(18-2)16(22)20-7-11-24-12-8-20/h13-14H,3-12H2.
What are the key properties of 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione?
2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione has a molecular weight of 334.38 g/mol, XLogP of 0.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyano-1,6-dimorpholin-4-ylhexane-1,6-dione is sourced from PubChem (CID 101234827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).