1,5-dicyano-N-methylpentan-1-imine oxide

C8H11N3O — CID 10820931

IUPAC1,5-dicyano-N-methylpentan-1-imine oxide
SMILESC/[N+]([O-])=C(\C#N)CCCCC#N
InChIInChI=1S/C8H11N3O/c1-11(12)8(7-10)5-3-2-4-6-9/h2-5H2,1H3/b11-8+
InChIKeyUHHOOJUNOQFYSY-DHZHZOJOSA-N
MW165.20 g/mol
LogP1.18
Rot. Bonds4

About 1,5-dicyano-N-methylpentan-1-imine oxide

1,5-dicyano-N-methylpentan-1-imine oxide (PubChem CID 10820931) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1,5-dicyano-N-methylpentan-1-imine oxide.

Molecular Properties

Compound Name1,5-dicyano-N-methylpentan-1-imine oxide
PubChem CID10820931
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1,5-dicyano-N-methylpentan-1-imine oxide
SMILESC/[N+]([O-])=C(\C#N)CCCCC#N
InChIInChI=1S/C8H11N3O/c1-11(12)8(7-10)5-3-2-4-6-9/h2-5H2,1H3/b11-8+
InChIKeyUHHOOJUNOQFYSY-DHZHZOJOSA-N
XLogP1.18
TPSA73.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

henicosanedinitrile
CID 87345062
2-[bis(dimethylamino)methylidene]octanedinitrile
CID 13483686
ethane;5-hydroxypentanenitrile
CID 144859936
N,N-dimethylacetamide;hexanedinitrile
CID 163600575
10-cyanodecanamide
CID 87916786
methyl 16-cyanohexadecanoate
CID 86171484
(E)-tridec-11-enenitrile
CID 101282243
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
5-hydroxy-5-methylhexanenitrile
CID 19885706
2,2-dichloroheptanedinitrile
CID 86237913
undecanenitrile
CID 16722
octadecanenitrile
CID 12532

Frequently Asked Questions

What is the IUPAC name of 1,5-dicyano-N-methylpentan-1-imine oxide?
The IUPAC name of 1,5-dicyano-N-methylpentan-1-imine oxide (CID 10820931) is 1,5-dicyano-N-methylpentan-1-imine oxide.
What is the SMILES notation for 1,5-dicyano-N-methylpentan-1-imine oxide?
The canonical SMILES for 1,5-dicyano-N-methylpentan-1-imine oxide is C/[N+]([O-])=C(\C#N)CCCCC#N.
What is the InChIKey of 1,5-dicyano-N-methylpentan-1-imine oxide?
The InChIKey is UHHOOJUNOQFYSY-DHZHZOJOSA-N. The full InChI is InChI=1S/C8H11N3O/c1-11(12)8(7-10)5-3-2-4-6-9/h2-5H2,1H3/b11-8+.
What are the key properties of 1,5-dicyano-N-methylpentan-1-imine oxide?
1,5-dicyano-N-methylpentan-1-imine oxide has a molecular weight of 165.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyano-N-methylpentan-1-imine oxide is sourced from PubChem (CID 10820931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).