ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile

C20H29N3O9 — CID 170851776

IUPACethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile
SMILESC=C(CC(=O)O)C(=O)O.C=CC#N.C=CC(=O)NCO.C=CC(=O)OCC.C=CC(N)=O
InChIInChI=1S/C5H6O4.C5H8O2.C4H7NO2.C3H5NO.C3H3N/c1-3(5(8)9)2-4(6)7;1-3-5(6)7-4-2;1-2-4(7)5-3-6;1-2-3(4)5;1-2-3-4/h1-2H2,(H,6,7)(H,8,9);3H,1,4H2,2H3;2,6H,1,3H2,(H,5,7);2H,1H2,(H2,4,5);2H,1H2
InChIKeyNEVDTKSFYOCSCL-UHFFFAOYSA-N
MW455.46 g/mol
LogP0.43
Rot. Bonds8

About ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile

ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile (PubChem CID 170851776) has the molecular formula C20H29N3O9 and a molecular weight of 455.46 g/mol. Its IUPAC name is ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile.

Molecular Properties

Compound Nameethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile
PubChem CID170851776
Molecular FormulaC20H29N3O9
Molecular Weight455.46 g/mol
Exact Mass455.19
IUPAC Nameethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile
SMILESC=C(CC(=O)O)C(=O)O.C=CC#N.C=CC(=O)NCO.C=CC(=O)OCC.C=CC(N)=O
InChIInChI=1S/C5H6O4.C5H8O2.C4H7NO2.C3H5NO.C3H3N/c1-3(5(8)9)2-4(6)7;1-3-5(6)7-4-2;1-2-4(7)5-3-6;1-2-3(4)5;1-2-3-4/h1-2H2,(H,6,7)(H,8,9);3H,1,4H2,2H3;2,6H,1,3H2,(H,5,7);2H,1H2,(H2,4,5);2H,1H2
InChIKeyNEVDTKSFYOCSCL-UHFFFAOYSA-N
XLogP0.43
TPSA217.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl prop-2-enoate;prop-2-enal;prop-2-enenitrile
CID 161344274
1,1-dichloroethene;2-methylidenebutanedioic acid;prop-2-enenitrile
CID 22662599
2-methylidenebutanedioic acid;prop-2-enyl prop-2-enoate
CID 87416560
methyl prop-2-enoate;prop-2-enamide;prop-2-enenitrile
CID 159336201
azane;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 88746751
2-ethoxyprop-2-enoic acid;ethyl prop-2-enoate
CID 174581308
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
1,1-dichloroethene;2-methylidenebutanedioic acid;methyl prop-2-enoate
CID 86751954
ethene;ethyl prop-2-enoate;urea
CID 22098038
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydroiodide
CID 159738872

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile?
The IUPAC name of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile (CID 170851776) is ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile.
What is the SMILES notation for ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile?
The canonical SMILES for ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile is C=C(CC(=O)O)C(=O)O.C=CC#N.C=CC(=O)NCO.C=CC(=O)OCC.C=CC(N)=O.
What is the InChIKey of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile?
The InChIKey is NEVDTKSFYOCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C5H8O2.C4H7NO2.C3H5NO.C3H3N/c1-3(5(8)9)2-4(6)7;1-3-5(6)7-4-2;1-2-4(7)5-3-6;1-2-3(4)5;1-2-3-4/h1-2H2,(H,6,7)(H,8,9);3H,1,4H2,2H3;2,6H,1,3H2,(H,5,7);2H,1H2,(H2,4,5);2H,1H2.
What are the key properties of ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile?
ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile has a molecular weight of 455.46 g/mol, XLogP of 0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;N-(hydroxymethyl)prop-2-enamide;2-methylidenebutanedioic acid;prop-2-enamide;prop-2-enenitrile is sourced from PubChem (CID 170851776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).