3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile

C6H13N2O2P — CID 58689682

IUPAC3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile
SMILESCNCOP(C)OCCC#N
InChIInChI=1S/C6H13N2O2P/c1-8-6-10-11(2)9-5-3-4-7/h8H,3,5-6H2,1-2H3
InChIKeyUPVSCBWYNXDKFB-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.05
Rot. Bonds6

About 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile

3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile (PubChem CID 58689682) has the molecular formula C6H13N2O2P and a molecular weight of 176.16 g/mol. Its IUPAC name is 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile
PubChem CID58689682
Molecular FormulaC6H13N2O2P
Molecular Weight176.16 g/mol
Exact Mass176.07
IUPAC Name3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile
SMILESCNCOP(C)OCCC#N
InChIInChI=1S/C6H13N2O2P/c1-8-6-10-11(2)9-5-3-4-7/h8H,3,5-6H2,1-2H3
InChIKeyUPVSCBWYNXDKFB-UHFFFAOYSA-N
XLogP1.05
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile (CID 58689682) is 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile is CNCOP(C)OCCC#N.
What is the InChIKey of 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile?
The InChIKey is UPVSCBWYNXDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2O2P/c1-8-6-10-11(2)9-5-3-4-7/h8H,3,5-6H2,1-2H3.
What are the key properties of 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile?
3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile has a molecular weight of 176.16 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylaminomethoxy)phosphanyl]oxypropanenitrile is sourced from PubChem (CID 58689682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).