1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid

C7H12NO4P — CID 87684851

IUPAC1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid
SMILESC=CC(NC(=O)C(=C)C)P(=O)(O)O
InChIInChI=1S/C7H12NO4P/c1-4-6(13(10,11)12)8-7(9)5(2)3/h4,6H,1-2H2,3H3,(H,8,9)(H2,10,11,12)
InChIKeyCPSRHXJZNGRTPB-UHFFFAOYSA-N
MW205.15 g/mol
LogP0.37
Rot. Bonds4

About 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid

1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid (PubChem CID 87684851) has the molecular formula C7H12NO4P and a molecular weight of 205.15 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid
PubChem CID87684851
Molecular FormulaC7H12NO4P
Molecular Weight205.15 g/mol
Exact Mass205.05
IUPAC Name1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid
SMILESC=CC(NC(=O)C(=C)C)P(=O)(O)O
InChIInChI=1S/C7H12NO4P/c1-4-6(13(10,11)12)8-7(9)5(2)3/h4,6H,1-2H2,3H3,(H,8,9)(H2,10,11,12)
InChIKeyCPSRHXJZNGRTPB-UHFFFAOYSA-N
XLogP0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.15
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1-phosphonoprop-2-enylamino)propanoic acid
CID 87479265
2-methyl-N-[(2R,3S)-3-(2-methylprop-2-enoylamino)butan-2-yl]prop-2-enamide
CID 167017883
N-[1-[bis(prop-2-enyl)amino]prop-2-enyl]-2-methylprop-2-enamide
CID 87118442
2-methyl-N-[(1S)-1-sulfanylethyl]prop-2-enamide
CID 134338956
2-hydroxy-2-(2-methylprop-2-enoylamino)acetic acid
CID 18937473
N-(1,2-dihydroxyethyl)-2-methylprop-2-enamide
CID 88801162
N,2-dimethylprop-2-enamide;ethane
CID 142291054
N-[hydroxy(methoxy)methyl]-2-methylprop-2-enamide
CID 54452734
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
CID 174524119
2-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]prop-2-enamide
CID 23064653
N-(1-chloropropyl)-2-methylprop-2-enamide
CID 23228242

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid?
The IUPAC name of 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid (CID 87684851) is 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid.
What is the SMILES notation for 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid?
The canonical SMILES for 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid is C=CC(NC(=O)C(=C)C)P(=O)(O)O.
What is the InChIKey of 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid?
The InChIKey is CPSRHXJZNGRTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12NO4P/c1-4-6(13(10,11)12)8-7(9)5(2)3/h4,6H,1-2H2,3H3,(H,8,9)(H2,10,11,12).
What are the key properties of 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid?
1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid has a molecular weight of 205.15 g/mol, XLogP of 0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoylamino)prop-2-enylphosphonic acid is sourced from PubChem (CID 87684851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).