N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate

C11H16N2O5 — CID 88605644

IUPACN-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN=C=O.C=CC(=O)NCO
InChIInChI=1S/C7H9NO3.C4H7NO2/c1-6(2)7(10)11-4-3-8-5-9;1-2-4(7)5-3-6/h1,3-4H2,2H3;2,6H,1,3H2,(H,5,7)
InChIKeyBGZXUPRGQASWHY-UHFFFAOYSA-N
MW256.26 g/mol
LogP-0.32
Rot. Bonds6

About N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate

N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate (PubChem CID 88605644) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate.

Molecular Properties

Compound NameN-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
PubChem CID88605644
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC NameN-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN=C=O.C=CC(=O)NCO
InChIInChI=1S/C7H9NO3.C4H7NO2/c1-6(2)7(10)11-4-3-8-5-9;1-2-4(7)5-3-6/h1,3-4H2,2H3;2,6H,1,3H2,(H,5,7)
InChIKeyBGZXUPRGQASWHY-UHFFFAOYSA-N
XLogP-0.32
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-sulfanylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88712916
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158465618
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
2-isocyanatoethyl prop-2-enoate;methyl prop-2-enoate
CID 174978491
butan-2-ol;2-(5-hydroxyhexan-3-yloxycarbonylamino)ethyl 2-methylprop-2-enoate;2-isocyanatoethyl 2-methylprop-2-enoate
CID 159841339
isocyanatomethyl 2-methylprop-2-enoate
CID 15109956
2-isocyanatoethyl acetate
CID 13135080
ethyl prop-2-enoate;2-isocyanatoethyl prop-2-enoate
CID 175563767
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
N-(3-methyl-2-methylidenebut-3-enyl)prop-2-enamide
CID 89005604
2-(buta-2,3-dienoylamino)ethyl 2-methylprop-2-enoate
CID 134458425
2-(diethylamino)ethyl 2-methylprop-2-enoate;N-ethylprop-2-enamide;methane
CID 161409865

Frequently Asked Questions

What is the IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate?
The IUPAC name of N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate (CID 88605644) is N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate.
What is the SMILES notation for N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate?
The canonical SMILES for N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN=C=O.C=CC(=O)NCO.
What is the InChIKey of N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate?
The InChIKey is BGZXUPRGQASWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3.C4H7NO2/c1-6(2)7(10)11-4-3-8-5-9;1-2-4(7)5-3-6/h1,3-4H2,2H3;2,6H,1,3H2,(H,5,7).
What are the key properties of N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate?
N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate has a molecular weight of 256.26 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate is sourced from PubChem (CID 88605644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).