1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile

C8H14NOP — CID 167151138

IUPAC1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile
SMILESCC1(C#N)CCP(C)(=O)CC1
InChIInChI=1S/C8H14NOP/c1-8(7-9)3-5-11(2,10)6-4-8/h3-6H2,1-2H3
InChIKeyHOPWVHPIOVWVKH-UHFFFAOYSA-N
MW171.18 g/mol
LogP2.30
Rot. Bonds

About 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile

1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile (PubChem CID 167151138) has the molecular formula C8H14NOP and a molecular weight of 171.18 g/mol. Its IUPAC name is 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile
PubChem CID167151138
Molecular FormulaC8H14NOP
Molecular Weight171.18 g/mol
Exact Mass171.08
IUPAC Name1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile
SMILESCC1(C#N)CCP(C)(=O)CC1
InChIInChI=1S/C8H14NOP/c1-8(7-9)3-5-11(2,10)6-4-8/h3-6H2,1-2H3
InChIKeyHOPWVHPIOVWVKH-UHFFFAOYSA-N
XLogP2.30
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile?
The IUPAC name of 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile (CID 167151138) is 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile?
The canonical SMILES for 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile is CC1(C#N)CCP(C)(=O)CC1.
What is the InChIKey of 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile?
The InChIKey is HOPWVHPIOVWVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14NOP/c1-8(7-9)3-5-11(2,10)6-4-8/h3-6H2,1-2H3.
What are the key properties of 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile?
1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile has a molecular weight of 171.18 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1-oxo-1λ5-phosphinane-4-carbonitrile is sourced from PubChem (CID 167151138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).