ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid

C9H25NO7P2 — CID 142605753

IUPACethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid
SMILESC=CC(=O)NCCP(=O)(O)OP(=O)(O)O.CC.CC.[H][H]
InChIInChI=1S/C5H11NO7P2.2C2H6.H2/c1-2-5(7)6-3-4-14(8,9)13-15(10,11)12;2*1-2;/h2H,1,3-4H2,(H,6,7)(H,8,9)(H2,10,11,12);2*1-2H3;1H
InChIKeyHVSHGNINUFFTEO-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.88
Rot. Bonds6

About ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid

ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid (PubChem CID 142605753) has the molecular formula C9H25NO7P2 and a molecular weight of 321.25 g/mol. Its IUPAC name is ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid.

Molecular Properties

Compound Nameethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid
PubChem CID142605753
Molecular FormulaC9H25NO7P2
Molecular Weight321.25 g/mol
Exact Mass321.11
IUPAC Nameethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid
SMILESC=CC(=O)NCCP(=O)(O)OP(=O)(O)O.CC.CC.[H][H]
InChIInChI=1S/C5H11NO7P2.2C2H6.H2/c1-2-5(7)6-3-4-14(8,9)13-15(10,11)12;2*1-2;/h2H,1,3-4H2,(H,6,7)(H,8,9)(H2,10,11,12);2*1-2H3;1H
InChIKeyHVSHGNINUFFTEO-UHFFFAOYSA-N
XLogP1.88
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.88
H-Bond Donors ≤ 54
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

methyl-[2-(prop-2-enoylamino)ethyl]phosphinic acid
CID 167585603
molecular hydrogen;N-propylprop-2-enamide
CID 153372503
N-[2-(dimethylamino)ethyl]prop-2-enamide;molecular hydrogen
CID 176682975
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
3-[dimethyl-[3-(prop-2-enoylamino)propyl]phosphaniumyl]propyl-dimethyl-[3-(prop-2-enoylamino)propyl]phosphanium
CID 162769514
molecular hydrogen;N-(3-oxobutyl)prop-2-enamide;prop-1-ene
CID 143781918
N,N-dimethylmethanamine;N-propylprop-2-enamide;hydrochloride
CID 173003472
N-[2-[bis[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide;propane
CID 144591761
phosphono dihydrogen phosphate;prop-2-enamide
CID 174924052
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
2-(prop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87097476

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid?
The IUPAC name of ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid (CID 142605753) is ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid.
What is the SMILES notation for ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid?
The canonical SMILES for ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid is C=CC(=O)NCCP(=O)(O)OP(=O)(O)O.CC.CC.[H][H].
What is the InChIKey of ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid?
The InChIKey is HVSHGNINUFFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO7P2.2C2H6.H2/c1-2-5(7)6-3-4-14(8,9)13-15(10,11)12;2*1-2;/h2H,1,3-4H2,(H,6,7)(H,8,9)(H2,10,11,12);2*1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid?
ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid has a molecular weight of 321.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;phosphonooxy-[2-(prop-2-enoylamino)ethyl]phosphinic acid is sourced from PubChem (CID 142605753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).