4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile

C9H16NO3P — CID 131667764

IUPAC4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
SMILESCCOP(=O)(CC(C)=[13CH][13C]#N)OCC
InChIInChI=1S/C9H16NO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,8H2,1-3H3/i6+1,7+1
InChIKeyOPUURRZDCJCVGT-AKZCFXPHSA-N
MW219.19 g/mol
LogP2.72
Rot. Bonds6

About 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile

4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile (PubChem CID 131667764) has the molecular formula C9H16NO3P and a molecular weight of 219.19 g/mol. Its IUPAC name is 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile.

Molecular Properties

Compound Name4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
PubChem CID131667764
Molecular FormulaC9H16NO3P
Molecular Weight219.19 g/mol
Exact Mass219.09
IUPAC Name4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile
SMILESCCOP(=O)(CC(C)=[13CH][13C]#N)OCC
InChIInChI=1S/C9H16NO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,8H2,1-3H3/i6+1,7+1
InChIKeyOPUURRZDCJCVGT-AKZCFXPHSA-N
XLogP2.72
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-diphenoxyphosphoryl-3-methylbut-2-enenitrile
CID 74317219
2-(diethoxyphosphorylmethyl)prop-2-enenitrile
CID 10655750
(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate
CID 141413650
methyl 4-[ethoxy(ethyl)phosphoryl]oxy-3-methylbut-2-enoate
CID 88829900
2-diethoxyphosphoryl-N-(2,2-dimethylpropyl)acetamide
CID 21027139
(Z)-4-diethoxyphosphoryl-2-fluorobut-2-enenitrile
CID 15099088
(Z)-1-diethoxyphosphoryl-N-methoxypropan-2-imine
CID 129409647
ethyl 2-diethoxyphosphorylacetate
CID 10911236
(E)-1-chloro-3-diethoxyphosphoryl-2-methylsulfanylprop-1-ene
CID 14788100
2-diethoxyphosphoryl-N,N-diethylacetamide
CID 13124144
N-(2-diethoxyphosphorylethylidene)hydroxylamine
CID 71335397
methyl (Z)-3-(4-cyanophenyl)-2-(diethoxyphosphorylmethyl)prop-2-enoate
CID 102579858

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile?
The IUPAC name of 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile (CID 131667764) is 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile.
What is the SMILES notation for 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile?
The canonical SMILES for 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile is CCOP(=O)(CC(C)=[13CH][13C]#N)OCC.
What is the InChIKey of 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile?
The InChIKey is OPUURRZDCJCVGT-AKZCFXPHSA-N. The full InChI is InChI=1S/C9H16NO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,8H2,1-3H3/i6+1,7+1.
What are the key properties of 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile?
4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile has a molecular weight of 219.19 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphoryl-3-methyl(1,2-13C2)but-2-enenitrile is sourced from PubChem (CID 131667764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).