N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide

C10H17ClNO4P — CID 101350618

IUPACN-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide
SMILESC=CC(=O)NC(C(=C)Cl)P(=O)(OCC)OCC
InChIInChI=1S/C10H17ClNO4P/c1-5-9(13)12-10(8(4)11)17(14,15-6-2)16-7-3/h5,10H,1,4,6-7H2,2-3H3,(H,12,13)
InChIKeyPHMKPSFUXKRFHW-UHFFFAOYSA-N
MW281.68 g/mol
LogP2.63
Rot. Bonds8

About N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide

N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide (PubChem CID 101350618) has the molecular formula C10H17ClNO4P and a molecular weight of 281.68 g/mol. Its IUPAC name is N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide
PubChem CID101350618
Molecular FormulaC10H17ClNO4P
Molecular Weight281.68 g/mol
Exact Mass281.06
IUPAC NameN-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide
SMILESC=CC(=O)NC(C(=C)Cl)P(=O)(OCC)OCC
InChIInChI=1S/C10H17ClNO4P/c1-5-9(13)12-10(8(4)11)17(14,15-6-2)16-7-3/h5,10H,1,4,6-7H2,2-3H3,(H,12,13)
InChIKeyPHMKPSFUXKRFHW-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-(1-diethoxyphosphorylhexan-3-yl)prop-2-enamide
CID 87513594
N-[ethoxy(hydroxy)methyl]prop-2-enamide
CID 54426891
methyl 2-acetamido-2-diethoxyphosphorylacetate
CID 19013464
1-chloro-1-diethoxyphosphorylethene
CID 11481045
2-diethoxyphosphoryl-2-(methylcarbamoylamino)acetamide
CID 3706714
diethyl 4-(prop-2-enoylamino)butyl phosphate
CID 151131859
methyl 2-diethoxyphosphoryl-2-(methanethioylamino)acetate
CID 88836644
3-diethoxyphosphorylbut-1-ene
CID 13357671
ethyl 2-hydroxy-2-(prop-2-enoylamino)acetate;methoxymethane
CID 18997976
N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430
[2-methyl-1-(prop-2-enoylamino)propyl]phosphonic acid
CID 22111436
(4R)-1-chloro-1-diethoxyphosphoryl-4-hydroxyhex-5-en-2-one
CID 23421864

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide?
The IUPAC name of N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide (CID 101350618) is N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide.
What is the SMILES notation for N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide?
The canonical SMILES for N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide is C=CC(=O)NC(C(=C)Cl)P(=O)(OCC)OCC.
What is the InChIKey of N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide?
The InChIKey is PHMKPSFUXKRFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClNO4P/c1-5-9(13)12-10(8(4)11)17(14,15-6-2)16-7-3/h5,10H,1,4,6-7H2,2-3H3,(H,12,13).
What are the key properties of N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide?
N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide has a molecular weight of 281.68 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-1-diethoxyphosphorylprop-2-enyl)prop-2-enamide is sourced from PubChem (CID 101350618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).