4-imino-5-methoxypentanenitrile

C6H10N2O — CID 91555031

IUPAC4-imino-5-methoxypentanenitrile
SMILES[H]/N=C(/CCC#N)COC
InChIInChI=1S/C6H10N2O/c1-9-5-6(8)3-2-4-7/h8H,2-3,5H2,1H3/b8-6-
InChIKeyLIKMVCNUFWBAIM-VURMDHGXSA-N
MW126.16 g/mol
LogP0.96
Rot. Bonds4

About 4-imino-5-methoxypentanenitrile

4-imino-5-methoxypentanenitrile (PubChem CID 91555031) has the molecular formula C6H10N2O and a molecular weight of 126.16 g/mol. Its IUPAC name is 4-imino-5-methoxypentanenitrile.

Molecular Properties

Compound Name4-imino-5-methoxypentanenitrile
PubChem CID91555031
Molecular FormulaC6H10N2O
Molecular Weight126.16 g/mol
Exact Mass126.08
IUPAC Name4-imino-5-methoxypentanenitrile
SMILES[H]/N=C(/CCC#N)COC
InChIInChI=1S/C6H10N2O/c1-9-5-6(8)3-2-4-7/h8H,2-3,5H2,1H3/b8-6-
InChIKeyLIKMVCNUFWBAIM-VURMDHGXSA-N
XLogP0.96
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.16
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-5-methoxypentanenitrile?
The IUPAC name of 4-imino-5-methoxypentanenitrile (CID 91555031) is 4-imino-5-methoxypentanenitrile.
What is the SMILES notation for 4-imino-5-methoxypentanenitrile?
The canonical SMILES for 4-imino-5-methoxypentanenitrile is [H]/N=C(/CCC#N)COC.
What is the InChIKey of 4-imino-5-methoxypentanenitrile?
The InChIKey is LIKMVCNUFWBAIM-VURMDHGXSA-N. The full InChI is InChI=1S/C6H10N2O/c1-9-5-6(8)3-2-4-7/h8H,2-3,5H2,1H3/b8-6-.
What are the key properties of 4-imino-5-methoxypentanenitrile?
4-imino-5-methoxypentanenitrile has a molecular weight of 126.16 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-5-methoxypentanenitrile is sourced from PubChem (CID 91555031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).