prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol

C13H18N2O3 — CID 175227935

IUPACprop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol
SMILESC=CC(N)=O.C=CCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO2.C3H5NO/c1-2-5-11-7-8-3-4-9(12)10(13)6-8;1-2-3(4)5/h2-4,6,11-13H,1,5,7H2;2H,1H2,(H2,4,5)
InChIKeyFFKPBLCOMAIZGV-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.03
Rot. Bonds5

About prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol

prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol (PubChem CID 175227935) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Nameprop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol
PubChem CID175227935
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameprop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol
SMILESC=CC(N)=O.C=CCNCc1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO2.C3H5NO/c1-2-5-11-7-8-3-4-9(12)10(13)6-8;1-2-3(4)5/h2-4,6,11-13H,1,5,7H2;2H,1H2,(H2,4,5)
InChIKeyFFKPBLCOMAIZGV-UHFFFAOYSA-N
XLogP1.03
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(prop-2-enylamino)methyl]benzamide
CID 28563456
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
2-[(3,4-dihydroxyphenyl)methylamino]acetic acid
CID 43135200
[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
CID 83291612
CID 174983568
CID 174983568
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
2-[[(3,4-dihydroxyphenyl)methylamino]methyl]-1,1-dimethylguanidine
CID 123556977
4-methyl-3-[4-[(prop-2-enylamino)methyl]phenyl]benzamide
CID 70312424
4-[(3-ethylhex-5-enylamino)methyl]benzene-1,2-diol
CID 134232488

Frequently Asked Questions

What is the IUPAC name of prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol?
The IUPAC name of prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol (CID 175227935) is prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol?
The canonical SMILES for prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol is C=CC(N)=O.C=CCNCc1ccc(O)c(O)c1.
What is the InChIKey of prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol?
The InChIKey is FFKPBLCOMAIZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C3H5NO/c1-2-5-11-7-8-3-4-9(12)10(13)6-8;1-2-3(4)5/h2-4,6,11-13H,1,5,7H2;2H,1H2,(H2,4,5).
What are the key properties of prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol?
prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol has a molecular weight of 250.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enamide;4-[(prop-2-enylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 175227935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).