5-hydroxyimino-3-methoxy-4-methylpentanenitrile

C7H12N2O2 — CID 88510662

IUPAC5-hydroxyimino-3-methoxy-4-methylpentanenitrile
SMILESCOC(CC#N)C(C)C=NO
InChIInChI=1S/C7H12N2O2/c1-6(5-9-10)7(11-2)3-4-8/h5-7,10H,3H2,1-2H3
InChIKeyKMHSTAGMYOKPRZ-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.01
Rot. Bonds4

About 5-hydroxyimino-3-methoxy-4-methylpentanenitrile

5-hydroxyimino-3-methoxy-4-methylpentanenitrile (PubChem CID 88510662) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is 5-hydroxyimino-3-methoxy-4-methylpentanenitrile.

Molecular Properties

Compound Name5-hydroxyimino-3-methoxy-4-methylpentanenitrile
PubChem CID88510662
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Name5-hydroxyimino-3-methoxy-4-methylpentanenitrile
SMILESCOC(CC#N)C(C)C=NO
InChIInChI=1S/C7H12N2O2/c1-6(5-9-10)7(11-2)3-4-8/h5-7,10H,3H2,1-2H3
InChIKeyKMHSTAGMYOKPRZ-UHFFFAOYSA-N
XLogP1.01
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxyimino-3-methoxy-4-methylpentanenitrile?
The IUPAC name of 5-hydroxyimino-3-methoxy-4-methylpentanenitrile (CID 88510662) is 5-hydroxyimino-3-methoxy-4-methylpentanenitrile.
What is the SMILES notation for 5-hydroxyimino-3-methoxy-4-methylpentanenitrile?
The canonical SMILES for 5-hydroxyimino-3-methoxy-4-methylpentanenitrile is COC(CC#N)C(C)C=NO.
What is the InChIKey of 5-hydroxyimino-3-methoxy-4-methylpentanenitrile?
The InChIKey is KMHSTAGMYOKPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-6(5-9-10)7(11-2)3-4-8/h5-7,10H,3H2,1-2H3.
What are the key properties of 5-hydroxyimino-3-methoxy-4-methylpentanenitrile?
5-hydroxyimino-3-methoxy-4-methylpentanenitrile has a molecular weight of 156.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyimino-3-methoxy-4-methylpentanenitrile is sourced from PubChem (CID 88510662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).